Details of the Drug

General Information of Drug (ID: DMUW2EJ)

• Drug Name: 1,2-Bis-(4-bromo-phenyl)-ethane-1,2-dione
• Synonyms: 4,4'-Dibromobenzil; 35578-47-3; Ethanedione, bis(4-bromophenyl)-; p,p'-Dibromobenzil; 1,2-bis(4-bromophenyl)ethane-1,2-dione; Benzyl, 4,4'-dibromo-; UNII-O4TXV8A656; Bis(4-bromophenyl)ethanedione; 4,4'-Dibromodibenzoyl; O4TXV8A656; 1,2-Ethanedione, 1,2-bis(4-bromophenyl)-; NYCBYBDDECLFPE-UHFFFAOYSA-N; MFCD00000104; W-110862; NSC74075; EINECS 252-628-1; NSC 74075; Benzyl,4'-dibromo-; 4,4'-dibromo-benzil; ACMC-209ihu; AI3-25040; AC1L3WFW; 1,2-Bis-(4-bromo-phenyl)-ethane-1,2-dione; Benzil-based compound, 11; NCIOpen2_008898

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); 368.02
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H8Br2O2
  IUPAC Name: 1,2-bis(4-bromophenyl)ethane-1,2-dione
  Canonical SMILES: C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)Br)Br
  InChI: InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
  InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 96430
  CAS Number: 35578-47-3
  TTD ID: D06FFD

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.