Details of the Drug

General Information of Drug (ID: DMLMT5O)

Drug Name
Gemopatrilat
Synonyms AC1L58XI; 2-[(6S)-2,2-dimethyl-7-oxo-6-[(3-phenyl-2-sulfanylpropanoyl)amino]azepan-1-yl]acetic acid
Indication
Disease Entry ICD 11 Status REF
Hypotension BA20-BA21 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 378.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H26N2O4S
IUPAC Name
2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
Canonical SMILES
CC1(CCC[C@@H](C(=O)N1CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)S)C
InChI
InChI=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
InChIKey
YRSVDSQRGBYVIY-GJZGRUSLSA-N
Cross-matching ID
PubChem CID
9886079
CAS Number
160135-92-2
TTD ID
D01IPI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009581)
2 Omapatrilat.Bristol-Myers Squibb.Curr Opin Investig Drugs.2001 Oct;2(10):1414-22.