Details of the Drug

General Information of Drug (ID: DM2OWCV)

Drug Name
CGS-25462
Synonyms
Cgs-25462; UNII-UP2R15WBF4; UP2R15WBF4; Cgs 25462; 147862-03-1; AC1L31LU; SCHEMBL7312208; CHEMBL147342; JTQWXNZXTRVPHN-LJAQVGFWSA-N; beta-Alanine, N-(3-(1,1'-biphenyl)-4-yl-N-((diphenoxyphosphinyl)methyl)-L-alanyl)-; 3-(N-(2-(((Diphenylphosphono)methyl)amino)-3-(4-biphenylyl)propionyl)amino)propionic acid; (S)-N-[2-(diphenylphosphonomethylamino)-3-(4-biphenylyl)-propionyl]-3-aminopropionic acid; (S)-N-[2-(diphenylphosphonomethylamino)-3-(4-biphenylyl)propionyl]-3-aminopropionic acid
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 558.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H31N2O6P
IUPAC Name
3-[[(2S)-2-(diphenoxyphosphorylmethylamino)-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)NCCC(=O)O)NCP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C31H31N2O6P/c34-30(35)20-21-32-31(36)29(22-24-16-18-26(19-17-24)25-10-4-1-5-11-25)33-23-40(37,38-27-12-6-2-7-13-27)39-28-14-8-3-9-15-28/h1-19,29,33H,20-23H2,(H,32,36)(H,34,35)/t29-/m0/s1
InChIKey
JTQWXNZXTRVPHN-LJAQVGFWSA-N
Cross-matching ID
PubChem CID
132812
CAS Number
147862-03-1
TTD ID
D09PYD
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 800002979)
2 Quantitative analytical methods for the determination of a new hypertension drug, CGS 25462, and its metabolites (CGS 25659 and CGS 24592) in human plasma by high-performance liquid chromatography. JChromatogr B Biomed Sci Appl. 1998 Mar 20;706(2):287-94.