Details of the Drug

General Information of Drug (ID: DMFPNQ9)

Drug Name

4-(2-Oxo-2-phenyl-acetyl)-benzoic acid

Synonyms

4-(2-oxo-2-phenylacetyl)benzoic acid; 72857-25-1; 4-(2-Oxo-2-phenyl-acetyl)-benzoic acid; MLS000775407; SMR000368487; Opera_ID_465; Benzil-based compound, 14; AC1M5V1J; CHEMBL370059; SCHEMBL2156860; 4-(oxophenylacetyl)benzoic acid; BDBM22736; CTK5D6959; DTXSID10368385; MolPort-000-510-282; HMS2753L08; 4-[oxo(phenyl)acetyl]benzoic acid; ZINC3269660; ZX-AL000632; STK246909; SBB039312; AKOS000267727; MCULE-7710064147; Benzoic acid,4-(2-oxo-2-phenylacetyl)-; KB-237683; ST50160330

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)

254.24

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H10O4
IUPAC Name: 4-(2-oxo-2-phenylacetyl)benzoic acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C(=O)O
InChI: InChI=1S/C15H10O4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H,(H,18,19)
InChIKey: MWJHDSAAGSURCA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2385968
CAS Number: 72857-25-1
TTD ID: D0BB2U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. J Med Chem. 2005 Apr 21;48(8):2906-15.