Details of the Drug

General Information of Drug (ID: DMCDV1O)

• Drug Name: 1-(4-Chloro-phenyl)-2-phenyl-ethane-1,2-dione
• Synonyms: 4-Chlorobenzil; 22711-23-5; 1-(4-chlorophenyl)-2-phenylethane-1,2-dione; 4-Chlorodibenzoyl; (p-Chlorophenyl)phenylethanedione; QDCKVAZDINMMHO-UHFFFAOYSA-N; 1-(4-Chlorophenyl)-2-phenylethan-1,2-dione; 1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione; 1,2-Ethanedione,1-(4-chlorophenyl)-2-phenyl-; p-Chlorbenzil; EINECS 245-169-3; ACMC-20amkt; 1-(4-Chloro-phenyl)-2-phenyl-ethane; AC1L3IMU; Benzil-based compound, 15; SCHEMBL912515; CHEMBL192180; CTK4F0011; BDBM22737; DTXSID00177246; 4-Chlorobibenzyl-alpha,beta-dione; MolPort-001-763-274

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); 244.67
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H9ClO2
  IUPAC Name: 1-(4-chlorophenyl)-2-phenylethane-1,2-dione
  Canonical SMILES: C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)Cl
  InChI: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
  InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89801
  CAS Number: 22711-23-5
  TTD ID: D0F3RN

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.