Bioactive Compound Details

BioIDbio4176
NameGEMOPATRILAT
ChEMBL IDCHEMBL107747
Molecular FormulaC19H26N2O4S
Molecular Weight378.49
Molecular Weight (Monoisotopic)378.1613
TypeSmall molecule
Max PhasePhase 2
Target IDTar3
Target NameProlyl endopeptidase FAP (FAP)
SynonymsBMS-189921|GEMOPATRILAT|GEMOPATRILATE|Gemopatrilat
SmilesCC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InchiInChI=1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
Inchi KeyYRSVDSQRGBYVIY-GJZGRUSLSA-N
Molecular SpeciesACID
Targets3.0
Bioactivities3.0
Np Likeness Score-0.03
Records Key['1g', 'GEMOPATRILAT']
Records Name['[(S)-6-((S)-2-Mercapto-3-phenyl-propionylamino)-2,2-dimethyl-7-oxo-azepan-1-yl]-acetic acid', 'GEMOPATRILAT']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure