(2S,5S,12S,22S,23R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((3S,4R)-4-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-1-((1S,2S)-2-((S)-2-((2S,3R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-3-carboxypropanamido)propanamido)cyclopentanecarboxamido)-3-phenylpropanamido)-3-hydroxybutanamido)-4-carboxybutanamido)cyclopentyl)-21-(3-amino-3-oxopropyl)-9,18-bis(4-aminobutyl)-15-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-6-((R)-1-hydroxyethyl)-12,24-diisobutyl-27,30-dimethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-2,5,8,11,14,17,20,23,26,29-decaazahentriacontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-8,12-bis(4-aminobutyl)-23-hydroxy-5-isobutyl-3,6,10,13,16,20-hexaoxo-4,7,11,14,17,21-hexaazatetracosane-1,22-dicarboxylic acid

ID: ALA4278228

PubChem CID: 145981396

Max Phase: Preclinical

Molecular Formula: C167H264N44O46

Molecular Weight: 3624.21

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI: InChI=1S/C167H264N44O46/c1-84(2)68-117(154(244)184-87(7)139(229)183-88(8)141(231)208-127-81-177-80-105(127)146(236)193-111(40-19-24-63-170)150(240)206-120(72-95-48-52-99(216)53-49-95)158(248)191-108-45-29-37-103(108)144(234)201-124(76-129(174)219)160(250)207-126(78-135(227)228)161(251)205-118(69-85(3)4)156(246)187-97(34-17-22-61-168)75-131(221)188-110(39-18-23-62-169)147(237)181-82-132(222)179-67-60-130(220)209-138(92(12)214)166(256)257)203-153(243)115(56-58-128(173)218)196-148(238)112(41-20-25-64-171)194-149(239)114(47-31-66-180-167(175)176)195-157(247)119(70-86(5)6)204-151(241)113(42-21-26-65-172)197-164(254)136(90(10)212)210-163(253)122(73-96-50-54-100(217)55-51-96)200-143(233)102-36-28-44-107(102)190-152(242)116(57-59-133(223)224)198-165(255)137(91(11)213)211-162(252)121(71-94-32-15-14-16-33-94)199-142(232)101-35-27-43-106(101)189-140(230)89(9)185-155(245)125(77-134(225)226)202-145(235)104-38-30-46-109(104)192-159(249)123(186-93(13)215)74-98-79-178-83-182-98/h14-16,32-33,48-55,79,83-92,97,101-127,136-138,177,212-214,216-217H,17-31,34-47,56-78,80-82,168-172H2,1-13H3,(H2,173,218)(H2,174,219)(H,178,182)(H,179,222)(H,181,237)(H,183,229)(H,184,244)(H,185,245)(H,186,215)(H,187,246)(H,188,221)(H,189,230)(H,190,242)(H,191,248)(H,192,249)(H,193,236)(H,194,239)(H,195,247)(H,196,238)(H,197,254)(H,198,255)(H,199,232)(H,200,233)(H,201,234)(H,202,235)(H,203,243)(H,204,241)(H,205,251)(H,206,240)(H,207,250)(H,208,231)(H,209,220)(H,210,253)(H,211,252)(H,223,224)(H,225,226)(H,227,228)(H,256,257)(H4,175,176,180)/t87-,88-,89-,90+,91+,92+,97?,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,136-,137-,138-/m0/s1

Standard InChI Key: AWZUXQBZPLHBSW-PAODXZOXSA-N

Molfile:

     RDKit          2D

257265  0  0  0  0  0  0  0  0999 V2000
   54.0764    7.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.7871    8.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.5019    6.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.5019    7.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7871    8.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.5019    9.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.0764    9.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.2167    8.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1087    2.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1280    3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5530    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8490    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4240    3.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4411    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7370    4.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1643    4.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8683    4.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5894    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9046    5.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6085    5.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2933    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0165    4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7205    4.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0357    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3318    5.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3510    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7761    6.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0720    7.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6470    7.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6641    8.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9601    8.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3873    8.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0913    7.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6911    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9880    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3646    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6816    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5029    2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4508    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5562    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9216    0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7429   -2.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7467   -2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1799   -2.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4698   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0366   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0426   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3325   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3363    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6263    0.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4736   -0.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1947   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4885    0.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1984    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8230   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2313   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6023   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7487    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5281    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1571   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0133   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9363    0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7679   -5.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5903   -5.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8008   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1053   -4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4706   -4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0548   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3181   -2.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6736   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985   -3.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060   -4.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2002   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -6.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0618   -6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0618   -6.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7765   -7.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3488   -4.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0636   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784   -5.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0636   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784   -3.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3488   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4933   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2122   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9270   -3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9270   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2122   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9270   -6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9270   -6.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6419   -7.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6419   -8.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6419   -4.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3566   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0756   -5.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0756   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3566   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0756   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0756   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7904   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9389   -7.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9389   -8.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2200   -8.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538   -8.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7904   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2200   -3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2200   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2200   -6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2200   -6.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9389   -4.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3686   -5.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3686   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3686   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3686   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0834   -1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0834   -1.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0834   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7982   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5172   -3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5172   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7982   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5172   -6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5172   -6.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2320   -7.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7982   -7.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2320   -4.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9468   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6616   -5.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6616   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9468   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6616   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6616   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3806   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3806   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0954   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8102   -3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0954   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8102   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5250   -4.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2440   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9588   -5.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2440   -3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9588   -4.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8141    8.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8333    9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5177    7.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2406    8.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9442    7.9128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.2597    9.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5561    9.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5754   10.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2981   10.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3174   11.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.6670    8.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3706    7.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0934    8.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.3514    7.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.6862    9.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4090    9.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4282   10.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1511   10.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1702   11.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.7970    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5199    8.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2235    7.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.5391    9.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.9463    8.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6500    7.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3728    8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3920    8.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5564   -5.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984   -6.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -5.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481   -5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817   -4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8166   -4.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -5.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -5.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -3.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -5.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -1.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -1.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    1.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -3.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -3.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -2.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -5.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -3.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -4.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -5.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -2.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -5.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -6.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -5.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   -5.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   -6.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -4.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364   -3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -5.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364   -2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -2.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702   -3.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0998   -2.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0998   -3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850   -5.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0998   -5.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0998   -6.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8146   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0
  1  2  1  0
  2  4  1  1
  4  3  2  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
 12 17  1  0
 20 25  1  0
 28 33  1  0
  9 10  1  0
 10 12  1  0
 12 11  2  0
 10 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 18  1  0
 18 20  1  0
 20 19  2  0
 18 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 25 26  1  0
 26 28  1  0
 28 27  2  0
 26 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 34 38  1  0
 39 40  2  0
 39  9  1  0
 34 39  1  6
 35 41  1  1
 45 51  1  0
 54 41  1  0
 42 43  1  0
 43 45  1  0
 45 44  2  0
 43 46  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 51 52  1  0
 52 54  1  0
 54 53  2  0
 52 55  1  6
 55 57  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
 60 62  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 63  1  0
 68 42  1  0
 68 69  2  0
 66 68  1  1
 67 70  1  6
 72 73  1  0
 76 85  1  0
 88 92  1  0
 95101  1  0
104113  1  0
116120  1  0
123129  1  0
132138  1  0
141146  1  0
150151  1  0
155 70  1  0
 72 71  2  0
 73 74  1  0
 74 76  1  0
 76 75  2  0
 74 77  1  6
 77 79  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 78  1  0
 82 84  1  0
 85 86  1  0
 86 88  1  1
 88 87  2  0
 86 89  1  0
 89 90  1  1
 89 91  1  0
 92 93  1  0
 93 95  1  0
 95 94  2  0
 93 96  1  6
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
101102  1  0
102104  1  0
104103  2  0
102105  1  1
105106  1  0
106107  1  0
106108  1  0
109110  1  0
110111  1  0
110112  2  0
113114  1  0
114116  1  0
116115  2  0
114117  1  6
117118  1  0
118119  1  0
119109  1  0
120121  1  0
121123  1  0
123122  2  0
121124  1  1
124125  1  0
125126  1  0
126127  1  0
127128  1  0
129130  1  0
130132  1  0
132131  2  0
130133  1  6
133134  1  0
134135  1  0
135136  2  0
135137  1  0
138139  1  0
139141  1  0
141140  2  0
139142  1  1
142143  1  0
143144  1  0
143145  1  0
146147  1  0
147150  1  0
150148  2  0
147149  1  6
151152  1  0
152155  1  0
155153  2  0
152154  1  1
 33156  1  0
156157  1  0
156158  1  0
158159  1  0
159160  1  0
159161  2  0
157162  1  0
162163  1  0
163164  1  0
164165  1  0
160166  1  0
166167  1  0
167168  1  0
167169  2  0
166170  1  1
170171  1  0
171172  1  0
172173  1  0
173174  1  0
168175  1  0
175176  1  0
176177  1  0
176178  2  0
177179  1  0
179180  1  0
180181  1  0
181  1  1  0
181182  2  0
183184  1  0
184185  1  0
185186  1  0
186187  1  0
187183  1  0
186 72  1  1
187188  1  6
189190  1  0
190191  1  0
191192  1  0
192193  1  0
193189  1  0
194195  1  0
194196  2  0
191194  1  1
192197  1  6
201208  1  0
198199  1  0
199201  1  0
201200  2  0
199202  1  1
202207  1  0
203204  1  0
204205  2  0
205206  1  0
206207  2  0
207203  1  0
198209  1  0
209210  1  0
209211  2  0
212213  1  0
213214  1  0
214215  1  0
215216  1  0
216212  1  0
217218  1  0
217219  2  0
215217  1  1
216208  1  6
222227  1  0
231197  1  0
218220  1  0
220222  1  0
222221  2  0
220223  1  1
223224  1  0
224225  2  0
224226  1  0
227228  1  0
228231  1  0
231229  2  0
228230  1  6
234242  1  0
245249  1  0
252188  1  0
195232  1  0
232234  1  0
234233  2  0
232235  1  6
235237  1  0
236237  2  0
237238  1  0
238239  2  0
239240  1  0
240241  2  0
241236  1  0
242243  1  0
243245  1  1
245244  2  0
243246  1  0
246247  1  1
246248  1  0
249250  1  0
250252  1  0
252251  2  0
250253  1  6
253254  1  0
254255  1  0
255256  2  0
255257  1  0
M  END

Associated Targets(Human)

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

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3624.21	Molecular Weight (Monoisotopic): 3621.9671	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source