(3S)-4-[[2-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoic acid

ID: ALA5220770

PubChem CID: 168299476

Max Phase: Preclinical

Molecular Formula: C209H343N65O54S

Molecular Weight: 4662.51

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O

Standard InChI: InChI=1S/C209H343N65O54S/c1-18-113(12)167(270-161(287)103-237-175(298)152(99-162(288)289)263-199(322)154(104-275)267-173(296)128(218)97-123-101-231-107-238-123)204(327)265-150(92-118-42-20-19-21-43-118)197(320)274-168(117(16)278)205(328)266-153(100-163(290)291)196(319)269-156(106-277)200(323)261-149(96-122-62-70-127(282)71-63-122)194(317)268-155(105-276)198(321)251-139(54-40-87-234-208(227)228)186(309)259-147(94-120-58-66-125(280)67-59-120)192(315)250-138(53-39-86-233-207(225)226)182(305)244-131(46-24-32-79-212)178(301)253-142(73-75-158(220)284)188(311)254-143(76-89-329-17)176(299)240-116(15)172(295)271-164(110(6)7)201(324)255-135(50-28-36-83-216)180(303)245-133(48-26-34-81-214)184(307)260-148(95-121-60-68-126(281)69-61-121)193(316)257-145(91-109(4)5)190(313)241-114(13)170(293)239-115(14)171(294)272-165(111(8)9)203(326)264-144(90-108(2)3)174(297)236-102-160(286)242-130(45-23-31-78-211)177(300)247-137(52-38-85-232-206(223)224)181(304)246-134(49-27-35-82-215)183(306)258-146(93-119-56-64-124(279)65-57-119)191(314)249-132(47-25-33-80-213)179(302)252-141(72-74-157(219)283)187(310)248-140(55-41-88-235-209(229)230)189(312)273-166(112(10)11)202(325)256-136(51-29-37-84-217)185(308)262-151(98-159(221)285)195(318)243-129(169(222)292)44-22-30-77-210/h19-21,42-43,56-71,101,107-117,128-156,164-168,275-282H,18,22-41,44-55,72-100,102-106,210-218H2,1-17H3,(H2,219,283)(H2,220,284)(H2,221,285)(H2,222,292)(H,231,238)(H,236,297)(H,237,298)(H,239,293)(H,240,299)(H,241,313)(H,242,286)(H,243,318)(H,244,305)(H,245,303)(H,246,304)(H,247,300)(H,248,310)(H,249,314)(H,250,315)(H,251,321)(H,252,302)(H,253,301)(H,254,311)(H,255,324)(H,256,325)(H,257,316)(H,258,306)(H,259,309)(H,260,307)(H,261,323)(H,262,308)(H,263,322)(H,264,326)(H,265,327)(H,266,328)(H,267,296)(H,268,317)(H,269,319)(H,270,287)(H,271,295)(H,272,294)(H,273,312)(H,274,320)(H,288,289)(H,290,291)(H4,223,224,232)(H4,225,226,233)(H4,227,228,234)(H4,229,230,235)/t113-,114-,115-,116-,117+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,164-,165-,166-,167-,168-/m0/s1

Standard InChI Key: XQYWLRVRAMKFHZ-WYBJURANSA-N

Molfile:

 
     RDKit          2D

329334  0  0  0  0  0  0  0  0999 V2000
  -40.0720   -1.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -40.0720   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.7865    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.5010   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.2547    0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -42.8067   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.3942   -1.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -41.5872   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.3576    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.3576    1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.6430   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -37.9286    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.9286    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.6430    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -37.2141   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.2141   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -36.4997    0.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -35.7852   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.7852   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0708   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.3563   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0708   -2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0708    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.0708    1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -34.3563   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -33.6418    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.9273   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.9273   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2128    0.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -31.4984   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.4984   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7838   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7838   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.2128   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7838    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -30.7838    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -30.0694   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -29.3550    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.3550    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6405    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9260    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2116    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2116    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9260    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6405    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6405   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6405   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9260    0.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2116   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.2116   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4971   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.9260   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4971    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.4971    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7826   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0682    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0682    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3537    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6392    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3537    2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3537   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.3537   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6392    0.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9247   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9247   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2102   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2102    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2102    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4958   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7813    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7813    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0668    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3524    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6378    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6378    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9235    2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3524    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0668    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0668   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0668   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3524    0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6378   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6378   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9234   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9234    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9234    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2090   -0.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4945    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4945    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7800    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7800    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0655    2.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0655    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7800    3.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3510    3.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7800   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7800   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0655    0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3510   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3510   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6365   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9221   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076   -2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4931   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9221   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6365   -2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6366    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6366    1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9221   -0.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2076    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4932    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4932    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7787    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7787    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4932    3.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0643    3.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4931   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4931   -1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7787    0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0642   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0642   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3496   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6352   -3.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6353   -0.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9208    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9208    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    2.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209    2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4919    0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -2.2703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -3.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   -0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2264    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2264    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    0.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0843    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0843    1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -0.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5133    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5133    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2277    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278   -1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9422    0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6567   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6567   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0857   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0857   -0.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5146   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5146   -1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2290    0.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9435   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9435   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3725   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3725   -3.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3725   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0869    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0869    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5158    2.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5158    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2303    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8014   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5158    0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2304   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2304   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9449   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9449   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6593   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6593   -3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9448    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9448    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6593   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3738    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3738    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0882    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8026    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5171    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5171    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2315    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8026    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0882    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8027    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5172   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5172   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2318   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2318   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9462   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9462   -3.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2315    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2315    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9461   -0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6606    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6606    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3750    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3750    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0895    2.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6606    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3751   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3751   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0896    0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8041   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8041   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5186   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5186   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2329   -2.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2329   -3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5186   -3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9475   -3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5185    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5185    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2329   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9474    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9474    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2329    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6618    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6619   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6619   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3763    0.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0909   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0909   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8054   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8054   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5199   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5199   -3.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8053    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8053    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5197   -0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2342    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2342    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9487    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6632    1.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9487    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9487   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9487   -1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6632    0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3777   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3777   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0922   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0922   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8067   -2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8067   -3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0922    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0922    1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8067   -0.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  6
 30 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 40  2  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 49 48  1  6
 49 50  1  0
 50 51  1  0
 50 52  1  1
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  1  0
 58 60  2  0
 56 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  6
 65 66  1  0
 64 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  1
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 75 77  2  0
 77 78  1  0
 78 72  2  0
 70 79  1  0
 79 80  2  0
 79 81  1  0
 81 82  1  0
 82 83  1  6
 83 84  1  0
 82 85  1  0
 85 86  2  0
 85 87  1  0
 87 88  1  0
 88 89  1  1
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 93 95  1  0
 88 96  1  0
 96 97  2  0
 96 98  1  0
 98 99  1  0
 99100  1  6
100101  1  0
101102  1  0
102103  2  0
103104  1  0
104105  1  0
104106  2  0
106107  1  0
107101  2  0
 99108  1  0
108109  2  0
110108  1  0
110111  1  0
111112  1  1
112113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  2  0
116118  1  0
111119  1  0
119120  2  0
119121  1  0
121122  1  0
122123  1  6
123124  1  0
124125  1  0
125126  1  0
126127  1  0
122128  1  0
128129  2  0
128130  1  0
130131  1  0
131132  1  1
132133  1  0
133134  1  0
134135  1  0
134136  2  0
131137  1  0
137138  2  0
137139  1  0
139140  1  0
140141  1  6
141142  1  0
142143  1  0
143144  1  0
140145  1  0
145146  2  0
145147  1  0
147148  1  0
148149  1  1
148150  1  0
150151  2  0
150152  1  0
152153  1  0
153154  1  6
154155  1  0
154156  1  0
153157  1  0
157158  2  0
157159  1  0
159160  1  0
160161  1  1
161162  1  0
162163  1  0
163164  1  0
164165  1  0
160166  1  0
166167  2  0
166168  1  0
168169  1  0
169170  1  6
170171  1  0
171172  1  0
172173  1  0
173174  1  0
169175  1  0
175176  2  0
177175  1  0
177178  1  0
178179  1  1
179180  1  0
180181  1  0
181182  2  0
182183  1  0
183184  1  0
183185  2  0
185186  1  0
186180  2  0
178187  1  0
187188  2  0
187189  1  0
189190  1  0
190191  1  6
191192  1  0
192193  1  0
192194  1  0
190195  1  0
195196  2  0
195197  1  0
197198  1  0
198199  1  1
198200  1  0
200201  2  0
200202  1  0
202203  1  0
203204  1  6
203205  1  0
205206  2  0
205207  1  0
207208  1  0
208209  1  1
209210  1  0
209211  1  0
208212  1  0
212213  2  0
212214  1  0
214215  1  0
215216  1  6
216217  1  0
217218  1  0
217219  1  0
215220  1  0
220221  2  0
220222  1  0
222223  1  0
223224  1  0
224225  2  0
224226  1  0
226227  1  0
227228  1  6
228229  1  0
229230  1  0
230231  1  0
231232  1  0
227233  1  0
233234  2  0
233235  1  0
235236  1  0
236237  1  1
237238  1  0
238239  1  0
239240  1  0
240241  1  0
241242  2  0
241243  1  0
236244  1  0
244245  2  0
244246  1  0
246247  1  0
247248  1  6
248249  1  0
249250  1  0
250251  1  0
251252  1  0
247253  1  0
253254  2  0
253255  1  0
255256  1  0
256257  1  1
257258  1  0
258259  1  0
259260  2  0
260261  1  0
261262  1  0
261263  2  0
263264  1  0
264258  2  0
256265  1  0
265266  2  0
265267  1  0
267268  1  0
268269  1  6
269270  1  0
270271  1  0
271272  1  0
272273  1  0
268274  1  0
274275  2  0
274276  1  0
276277  1  0
277278  1  1
278279  1  0
279280  1  0
280281  1  0
280282  2  0
277283  1  0
283284  2  0
283285  1  0
285286  1  0
286287  1  6
287288  1  0
288289  1  0
289290  1  0
290291  1  0
291292  2  0
291293  1  0
286294  1  0
294295  2  0
294296  1  0
296297  1  0
297298  1  1
298299  1  0
298300  1  0
297301  1  0
301302  2  0
301303  1  0
303304  1  0
304305  1  6
305306  1  0
306307  1  0
307308  1  0
308309  1  0
304310  1  0
310311  2  0
310312  1  0
312313  1  0
313314  1  1
314315  1  0
315316  1  0
315317  2  0
313318  1  0
318319  2  0
318320  1  0
320321  1  0
321322  1  6
322323  1  0
323324  1  0
324325  1  0
325326  1  0
321327  1  0
327328  2  0
327329  1  0
M  END

Associated Targets(Human)

ADCYAP1R1 Tchem Pituitary adenylate cyclase-activating polypeptide type I receptor (345 Activities)

Discover Target: ADCYAP1R1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)

Discover Target: VIPR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VIPR2 Tchem Vasoactive intestinal polypeptide receptor 2 (744 Activities)

Discover Target: VIPR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4662.51	Molecular Weight (Monoisotopic): 4659.5813	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Hu E, Hong FT, Aral J, Long J, Piper DE, Poppe L, Andrews KL, Hager T, Davis C, Li H, Wong P, Gavva N, Shi L, Zhu DXD, Lehto SG, Xu C, Miranda LP.. (2021) Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model., 64 (6.0): [PMID:33715378] [10.1021/acs.jmedchem.0c01396]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source