Details of the Drug

General Information of Drug (ID: DMGSTKZ)

• Drug Name: 1,2-Bis-(3-nitro-phenyl)-ethane-1,2-dione
• Synonyms: 3,3'-Dinitrobenzil; 3,5'-Dinitrobenzil; Benzil, 3,5'-dinitro-; Bis(m-nitrophenyl)ethanedione; 1,2-bis(3-nitrophenyl)ethane-1,2-dione; 5913-06-4; Ethanedione, bis(3-nitrophenyl)-; NSC 408976; BRN 2003620; 1,2-bis{3-nitrophenyl}-1,2-ethanedione; AI3-61771; NSC408976; Benzil,5'-dinitro-; AC1L2QPJ; Bis-(m,m'-nitrobenzil); Benzil-based compound, 29; AC1Q5B0Z; SCHEMBL2156825; CHEMBL191796; BDBM22751; CTK7F3460; DTXSID90207869; MolPort-003-803-953; ZINC1601014; NSC-408976; 1,2-Bis(m-nitrophenyl)ethane-1,2-dione; LS-32448; Ethanedione, bis(3

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); 300.22
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C14H8N2O6
  IUPAC Name: 1,2-bis(3-nitrophenyl)ethane-1,2-dione
  Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
  InChI: InChI=1S/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H
  InChIKey: SGKVXDKTNJHBCA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 101375
  CAS Number: 5913-06-4
  TTD ID: D0UT1X

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.