Details of the Drug

General Information of Drug (ID: DM254EW)

• Drug Name: Nitrobenzodiazepine
• Synonyms: nitrobenzodiazepine; NBDZ
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 189.17
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C9H7N3O2
  IUPAC Name: 3-nitro-1H-1,2-benzodiazepine
  Canonical SMILES: C1=CC=C2C(=C1)C=CC(=NN2)[N+](=O)[O-]
  InChI: InChI=1S/C9H7N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6,10H
  InChIKey: VMGLACFXZWXTMP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25022001
  INTEDE ID: DR2179

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
NADPH-cytochrome P450 reductase (CPR)	DE3N2FM	NCPR_HUMAN	Substrate	[1]
Oxygen-insensitive NADPH nitroreductase B (nfsB)	DE0QLUZ	NFSB_ECOLI	Substrate	[2]

References

• [1] Flavin-containing reductase: new perspective on the detoxification of nitrobenzodiazepine. Expert Opin Drug Metab Toxicol. 2010 Aug;6(8):967-81.
• [2] Structure-based development of bacterial nitroreductase against nitrobenzodiazepine-induced hypnosis. Biochem Pharmacol. 2012 Jun 15;83(12):1690-9.