Details of the Drug

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
• #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 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

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.