General Information of Drug (ID: DM254EW)

Drug Name
Nitrobenzodiazepine
Synonyms nitrobenzodiazepine; NBDZ
Structure
3D MOL 2D MOL
#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
VMGLACFXZWXTMP-UHFFFAOYSA-N
InChIKey
1S/C9H7N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6,10H
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.