(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,33S,36S,39S,42S,45S,48S,51S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-21-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-30,39-bis(4-aminobutyl)-12-benzyl-18-(2-carboxyethyl)-3-(carboxymethyl)-36-(3-guanidinopropyl)-24-(4-hydroxybenzyl)-15,27-bis((R)-1-hydroxyethyl)-33,45-diisobutyl-9-isopropyl-6,48,51-trimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-heptadecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaazadopentacontanamido)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: ALA4285873

PubChem CID: 145990616

Max Phase: Preclinical

Molecular Formula: C164H261N45O47

Molecular Weight: 3615.16

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](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=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)C(C)C

Standard InChI: InChI=1S/C164H261N45O47/c1-81(2)64-111(149(241)182-85(9)136(228)181-86(10)137(229)205-122-78-175-77-101(122)141(233)189-105(38-21-26-59-167)145(237)200-114(68-93-44-48-97(214)49-45-93)153(245)187-102-41-29-35-99(102)139(231)195-118(72-124(171)217)155(247)203-121(75-131(226)227)157(249)199-112(65-82(3)4)151(243)185-95(34-19-24-57-165)71-127(220)186-104(37-20-25-58-166)142(234)179-79-128(221)177-63-56-126(219)206-135(90(14)212)163(255)256)197-147(239)109(52-54-123(170)216)192-143(235)106(39-22-27-60-168)190-144(236)108(43-31-62-178-164(173)174)191-152(244)113(66-83(5)6)198-146(238)107(40-23-28-61-169)193-161(253)133(88(12)210)208-158(250)115(69-94-46-50-98(215)51-47-94)201-156(248)119(73-125(172)218)202-148(240)110(53-55-129(222)223)194-162(254)134(89(13)211)209-159(251)116(67-92-32-17-16-18-33-92)204-160(252)132(84(7)8)207-138(230)87(11)183-150(242)120(74-130(224)225)196-140(232)100-36-30-42-103(100)188-154(246)117(184-91(15)213)70-96-76-176-80-180-96/h16-18,32-33,44-51,76,80-90,95,99-122,132-135,175,210-212,214-215H,19-31,34-43,52-75,77-79,165-169H2,1-15H3,(H2,170,216)(H2,171,217)(H2,172,218)(H,176,180)(H,177,221)(H,179,234)(H,181,228)(H,182,241)(H,183,242)(H,184,213)(H,185,243)(H,186,220)(H,187,245)(H,188,246)(H,189,233)(H,190,236)(H,191,244)(H,192,235)(H,193,253)(H,194,254)(H,195,231)(H,196,232)(H,197,239)(H,198,238)(H,199,249)(H,200,237)(H,201,248)(H,202,240)(H,203,247)(H,204,252)(H,205,229)(H,206,219)(H,207,230)(H,208,250)(H,209,251)(H,222,223)(H,224,225)(H,226,227)(H,255,256)(H4,173,174,178)/t85-,86-,87-,88+,89+,90+,95?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,132-,133-,134-,135-/m0/s1

Standard InChI Key: CHSVVUUWJXNQLO-XKOVSAHMSA-N

Molfile:

     RDKit          2D

256262  0  0  0  0  0  0  0  0999 V2000
   -0.1038   -2.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -4.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -1.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -3.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -3.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -5.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -4.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -4.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.9304    7.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.6410    8.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3558    6.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.3558    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6410    8.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3558    9.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.9304    9.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.0706    8.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.9628    2.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.9820    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4070    3.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.7030    3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2780    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2950    4.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5911    4.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0183    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.7222    4.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.4433    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7585    5.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.4626    5.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1472    4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8705    4.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.5745    4.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.8897    5.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.1858    5.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.2050    6.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6300    6.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.9260    7.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5010    7.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5180    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8141    8.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2413    8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9452    7.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.5450    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8419    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2186    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5355    2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3568    2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3047    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4101    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7756    0.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5969   -2.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6007   -2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0338   -2.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3238   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8907   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8965   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1864   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1903    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4802    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3276   -0.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0486   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3424    0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0525    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6770   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0852   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4562   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6028    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3820    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0111   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8672   -0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7903    0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6218   -5.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4443   -5.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6547   -4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9592   -4.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3247   -4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9087   -3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1720   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5276   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6117   -5.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3255   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3255   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6117   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6126   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0423   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0423   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0423   -3.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6126   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4760   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4760   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9056   -7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4760   -7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9056   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6204   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3393   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3393   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6204   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3393   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3393   -2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0542   -3.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0542   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2018   -5.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9158   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9158   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2018   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6306   -7.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2028   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9176   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6324   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6324   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9176   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6324   -3.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2028   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3472   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0662   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0662   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4958   -7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4958   -8.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4958   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2106   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9296   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9296   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2106   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9296   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9296   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6444   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7930   -7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7930   -8.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0740   -8.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5078   -8.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6444   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3592   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0740   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0740   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3592   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0740   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0740   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7930   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5078   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2226   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2226   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5078   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2226   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2226   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9373   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9373   -1.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9373   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6522   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3712   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3712   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6522   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3712   -6.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3712   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0859   -7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6522   -7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0859   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8008   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5156   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5156   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8008   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5156   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5156   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2345   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2345   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9493   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6642   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9493   -5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6642   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3790   -4.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0979   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8128   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0979   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8128   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6681    8.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6873    9.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3717    7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0945    8.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7982    7.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.1138    9.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.4101    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4293   10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1521   10.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.1713   11.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.5209    8.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2246    7.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.9475    8.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.2054    7.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.5402    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2630    9.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.2822   10.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0050   10.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0243   11.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.6511    7.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3739    8.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0775    7.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   56.3930    9.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.8003    8.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5039    7.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2268    8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2459    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0
  1  2  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  1
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
 20 22  2  0
 18 20  1  1
 19 11  1  6
 26 30  1  0
 23 24  1  0
 24 26  1  1
 26 25  2  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 34 39  1  0
 42 47  1  0
 50 55  1  0
 31 32  1  0
 32 34  1  0
 34 33  2  0
 32 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 39 40  1  0
 40 42  1  0
 42 41  2  0
 40 43  1  6
 43 44  1  0
 44 45  2  0
 44 46  1  0
 47 48  1  0
 48 50  1  0
 50 49  2  0
 48 51  1  1
 51 52  1  0
 52 53  1  0
 52 54  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 56 60  1  0
 61 62  2  0
 61 31  1  0
 56 61  1  6
 57 63  1  1
 67 73  1  0
 76 63  1  0
 64 65  1  0
 65 67  1  0
 67 66  2  0
 65 68  1  1
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  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 87  1  0
 87 88  1  0
 88 89  1  0
 89 85  1  0
 90 64  1  0
 90 91  2  0
 88 90  1  1
 89 92  1  6
 95100  1  0
104105  1  0
108112  1  0
115123  1  0
126130  1  0
133139  1  0
142147  1  0
150159  1  0
162166  1  0
169175  1  0
178187  1  0
190194  1  0
197203  1  0
206212  1  0
215220  1  0
224225  1  0
229 92  1  0
 21 93  1  0
 93 95  1  0
 95 94  2  0
 93 96  1  1
 96 97  1  0
 97 98  2  0
 97 99  1  0
100101  1  0
101104  1  0
104102  2  0
101103  1  6
105106  1  0
106108  1  0
108107  2  0
106109  1  1
109110  1  0
109111  1  0
112113  1  0
113115  1  0
115114  2  0
113116  1  6
116118  1  0
117118  2  0
118119  1  0
119120  2  0
120121  1  0
121122  2  0
122117  1  0
123124  1  0
124126  1  1
126125  2  0
124127  1  0
127128  1  1
127129  1  0
130131  1  0
131133  1  0
133132  2  0
131134  1  6
134135  1  0
135136  1  0
136137  2  0
136138  1  0
139140  1  0
140142  1  0
142141  2  0
140143  1  1
143144  1  0
144145  2  0
144146  1  0
147148  1  0
148150  1  0
150149  2  0
148151  1  6
151153  1  0
152153  2  0
153154  1  0
154155  2  0
155156  1  0
156157  2  0
157152  1  0
156158  1  0
159160  1  0
160162  1  1
162161  2  0
160163  1  0
163164  1  1
163165  1  0
166167  1  0
167169  1  0
169168  2  0
167170  1  6
170171  1  0
171172  1  0
172173  1  0
173174  1  0
175176  1  0
176178  1  0
178177  2  0
176179  1  1
179180  1  0
180181  1  0
180182  1  0
183184  1  0
184185  1  0
184186  2  0
187188  1  0
188190  1  0
190189  2  0
188191  1  6
191192  1  0
192193  1  0
193183  1  0
194195  1  0
195197  1  0
197196  2  0
195198  1  1
198199  1  0
199200  1  0
200201  1  0
201202  1  0
203204  1  0
204206  1  0
206205  2  0
204207  1  6
207208  1  0
208209  1  0
209210  2  0
209211  1  0
212213  1  0
213215  1  0
215214  2  0
213216  1  1
216217  1  0
217218  1  0
217219  1  0
220221  1  0
221224  1  0
224222  2  0
221223  1  6
225226  1  0
226229  1  0
229227  2  0
226228  1  1
 55230  1  0
230231  1  0
230232  1  0
232233  1  0
233234  1  0
233235  2  0
231236  1  0
236237  1  0
237238  1  0
238239  1  0
234240  1  0
240241  1  0
241242  1  0
241243  2  0
240244  1  1
244245  1  0
245246  1  0
246247  1  0
247248  1  0
242249  1  0
249250  1  0
250251  1  0
250252  2  0
251253  1  0
253254  1  0
254255  1  0
255 23  1  0
255256  2  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: 3615.16	Molecular Weight (Monoisotopic): 3612.9417	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