General Information of Drug (ID: DM5R8KU)

Drug Name
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
Synonyms
4-Methoxybenzil; p-Methoxybenzil; BENZIL, 4-METHOXY-; 22711-21-3; Ethanedione, (4-methoxyphenyl)phenyl-; NSC 39465; 1-(4-methoxyphenyl)-2-phenylethane-1,2-dione; BRN 2052507; NTINAJCDYRYMML-UHFFFAOYSA-N; NSC39465; Dibenzoyl, 4-methoxy; AC1L1LPW; Benzil-based compound, 20; 4-08-00-02532 (Beilstein Handbook Reference); SCHEMBL2156563; CHEMBL192474; BDBM22742; DTXSID40177245; MolPort-001-788-309; 4-Methoxybibenzyl-alpha,beta-dione; ZINC1671392; STK863335; NSC-39465; BBL023172; NSC602911; AKOS000298817; NSC-602911; MCULE-6173981634
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 240.25
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H12O3
IUPAC Name
1-(4-methoxyphenyl)-2-phenylethane-1,2-dione
Canonical SMILES
COC1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey
NTINAJCDYRYMML-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
31494
CAS Number
22711-21-3
TTD ID
D0T5XC

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]
Molecular Interaction Atlas (MIA) 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) 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.