Details of the Drug

General Information of Drug (ID: DM0E5FH)

• Drug Name: 1,2-Bis-(4-chloro-phenyl)-ethane-1,2-dione
• Synonyms: 4,4'-Dichlorobenzil; 3457-46-3; 1,2-bis(4-chlorophenyl)ethane-1,2-dione; 4,4'-Dichlorodibenzoyl; BIS(4-CHLOROPHENYL)ETHANEDIONE; 1,2-Bis-(4-chloro-phenyl)-ethane-1,2-dione; Ethanedione, bis(4-chlorophenyl)-; Bis(p-chlorophenyl)ethanedione; 1,2-bis(4-chlorophenyl)-1,2-ethanedione; bis(4-chlorophenyl)ethane-1,2-dione; 88372-92-3; 1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-; Benzil, 4,4'-dichloro-; dichlorbenzil; C14H8Cl2O2; NSC274; NSC 274; EINECS 222-387-7; PubChem3923; p-p'-Dichloro-benzil; Benzil,4'-dichloro-; 4,4'-Dichloro benz

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); 4.6
  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(4-chlorophenyl)ethane-1,2-dione
  Canonical SMILES: C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)Cl)Cl
  InChI: InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
  InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 18946
  CAS Number: 3457-46-3
  TTD ID: D05EYA

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.