Details of the Drug

General Information of Drug (ID: DMZF4IC)

• Drug Name: 1,2-Bis-(2-chloro-phenyl)-ethane-1,2-dione
• Synonyms: 2,2'-Dichlorobenzil; 21854-95-5; 1,2-bis(2-chlorophenyl)ethane-1,2-dione; 2,2'-Dichlorodibenzoyl; Ethanedione, bis(2-chlorophenyl)-; Benzil, 2,2'-dichloro-; MFCD00018263; 1,2-Ethanedione, 1,2-bis(2-chlorophenyl)-; AE-562/43458948; NSC114829; Benzil,2'-dichloro-; ACMC-20aok0; AC1Q5FHJ; Benzil-based compound, 10; Bis(2-chlorophenyl) diketone; 2,2'-Dichlorobenzil, 97%; SCHEMBL2156567; CHEMBL365392; AC1L3H37; DTXSID1066736; CTK4E7789; BDBM22732; VOSNNSVWVJFJCR-UHFFFAOYSA-N; MolPort-003-915-120; ZINC1704748; Benzil, 2,2'-dichloro- (8CI)

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); 279.1
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H8Cl2O2
  IUPAC Name: 1,2-bis(2-chlorophenyl)ethane-1,2-dione
  Canonical SMILES: C1=CC=C(C(=C1)C(=O)C(=O)C2=CC=CC=C2Cl)Cl
  InChI: InChI=1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
  InChIKey: VOSNNSVWVJFJCR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89076
  CAS Number: 21854-95-5
  TTD ID: D03HZT

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.