Details of the Drug

General Information of Drug (ID: DMOGVZ2)

• Drug Name: 1-(4-Chloro-phenyl)-2-p-tolyl-ethane-1,2-dione
• Synonyms: 86508-29-4; 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione; 1-(4-Chlorophenyl)-2-(p-tolyl)ethane-1,2-dione; 1-(4-Chlorophenyl)-2-(4-methylphenyl)-ethane-1,2-dione; 1,2-Ethanedione,1-(4-chlorophenyl)-2-(4-methylphenyl)-; AC1MCRLY; Benzil-based compound, 16; SCHEMBL2156105; CHEMBL192252; BDBM22738; CTK5F6872; DTXSID10380461; ZINC2510245; ZX-AT024772; SBB102088; 1010AF; AKOS025117220; KB-147233; FT-0605685; I14-93818; 1-(4-Chlorophenyl)-2-(4-methylphenyl)ethan-1,2-dione

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); 258.7
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H11ClO2
  IUPAC Name: 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione
  Canonical SMILES: CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)Cl
  InChI: InChI=1S/C15H11ClO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
  InChIKey: FKOYORNUXJRIQT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2777298
  CAS Number: 86508-29-4
  TTD ID: D0L1ST

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.