Details of the Drug

General Information of Drug (ID: DMOC67J)

• Drug Name: 1-(4-Nitro-phenyl)-2-phenyl-ethane-1,2-dione
• Synonyms: 4-Nitrobenzil; 1-(4-nitrophenyl)-2-phenylethane-1,2-dione; 22711-24-6; Benzil, 4-nitro-; p-Nitrobenzil; Ethanedione, (4-nitrophenyl)phenyl-; NSC139153; Benzil-based compound, 27; AC1Q5B1C; AC1L5ZN0; SCHEMBL1370034; CHEMBL192589; BDBM22749; CTK4F0012; 4-Nitrobibenzyl-alpha,beta-dione; DTXSID10300826; GPDKREBNFFEDHW-UHFFFAOYSA-N; MolPort-000-146-024; ZX-AT021384; ZINC2555760; STK325617; SBB101571; AKOS004902243; OR28786; NSC-139153; MCULE-2855880102; ACM22711246; KB-147450; DB-045974; FT-0605764; ST51043016

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); 255.22
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H9NO4
  IUPAC Name: 1-(4-nitrophenyl)-2-phenylethane-1,2-dione
  Canonical SMILES: C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
  InChI: InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
  InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 283893
  CAS Number: 22711-24-6
  TTD ID: D0D7FN

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.