Bioactive Compound Details

BioIDbio4180
NameOMAPATRILAT
ChEMBL IDCHEMBL289556
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55
Molecular Weight (Monoisotopic)408.1177
TypeSmall molecule
Max PhasePhase 2
Target IDTar3
Target NameProlyl endopeptidase FAP (FAP)
SynonymsBMS-186716|BMS-186716-01|OMAPATRILAT|OMAPATRILATE
SmilesO=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InchiInChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
Inchi KeyLVRLSYPNFFBYCZ-VGWMRTNUSA-N
Molecular SpeciesACID
Targets12.0
Bioactivities52.0
Np Likeness Score-0.18
Records Key['1a, BMS-186716', 'omapatrilat', 'Omapatrilat', 'omapatrilat', 'omapatrilat', 'Omapatrilat', 'Omapatrilat', 'OMAPATRILAT', 'Omapatrilat', 'OMAPATRILAT', '4', 'OMAPATRILAT', 'COVC-3372212562']
Records Name['(4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylamino)-5-oxo-octahydro-9-thia-4a-aza-benzocycloheptene-4-carboxylic acid', 'omapatrilat', '(4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylamino)-5-oxo-octahydro-9-thia-4a-aza-benzocycloheptene-4-carboxylic acid', '(4S,7S,10aS)-4-((S)-2-mercapto-3-phenylpropanamido)-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', '(4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylamino)-5-oxo-octahydro-9-thia-4a-aza-benzocycloheptene-4-carboxylic acid', 'Omapatrilat', '(4S,7S,10aS)-5-oxo-4-[(2S)-3-phenyl-2-sulfanylpropanoyl]amino-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid', 'OMAPATRILAT', '(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido-[2,1-b][1,3]thiazepine-7-carboxylic acid', 'OMAPATRILAT', 'Omapatrilat', 'OMAPATRILAT', 'OMAPATRILAT']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure