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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.