Details of the Drug

General Information of Drug (ID: DMW9CRT)

• Drug Name: 1-Phenyl-2-p-tolyl-ethane-1,2-dione
• Synonyms: p-Methylbenzil; 4-Methylbenzil; 2431-00-7; Ethanedione, (4-methylphenyl)phenyl-; 1-(4-methylphenyl)-2-phenylethane-1,2-dione; 1-(4-methylphenyl)-2-phenyl-ethane-1,2-dione; ethanedione,(4-methylphenyl)phenyl-; EINECS 219-396-3; 1-Phenyl-2-(p-tolyl)ethane-1,2-dione; AC1Q5DTY; AC1L2OX0; Benzil-based compound, 17; SCHEMBL2157002; CHEMBL371858; CTK1A7291; BDBM22739; (4-Methylphenyl)phenylethanedione; DTXSID80179046; QKFICTUTRIMBEX-UHFFFAOYSA-N; ZINC1841234; 1-Phenyl-2-p-tolylethane-1,2-dione; AKOS023905136

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); 224.25
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H12O2
  IUPAC Name: 1-(4-methylphenyl)-2-phenylethane-1,2-dione
  Canonical SMILES: CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
  InChI: InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
  InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75511
  CAS Number: 2431-00-7
  TTD ID: D0B8YX

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.