Details of the Drug

General Information of Drug (ID: DM514L0)

Drug Name

CGS-314447

Synonyms

CHEMBL415967; CGS-314447; BDBM50159369; CGS-31,4447; {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)-ethylamino]-2-naphthalen-2-yl-ethyl}-phosphonic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

499.5

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C27H26N5O3P
IUPAC Name: [2-naphthalen-2-yl-1-[[(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]amino]ethyl]phosphonic acid
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C3=NNN=N3)NC(CC4=CC5=CC=CC=C5C=C4)P(=O)(O)O
InChI: InChI=1S/C27H26N5O3P/c33-36(34,35)26(18-20-12-15-22-8-4-5-9-24(22)16-20)28-25(27-29-31-32-30-27)17-19-10-13-23(14-11-19)21-6-2-1-3-7-21/h1-16,25-26,28H,17-18H2,(H2,33,34,35)(H,29,30,31,32)/t25-,26?/m0/s1
InChIKey: PIBUIEXHVFJHNQ-PMCHYTPCSA-N

Cross-matching ID

PubChem CID: 9913857
TTD ID: D0K1MA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Potent non-peptidic dual inhibitors of endothelin-converting enzyme and neutral endopeptidase 24.11, Bioorg. Med. Chem. Lett. 7(8):1059-1064 (1997).