Details of the Drug

General Information of Drug (ID: DMB6XUY)

Drug Name
CL-205086
Synonyms
Imidazole, 4-nitro-; PubChem7615; VYDWQPKRHOGLPA-UHFFFAOYSA-N; Y8U32AZ5O7; 100214-79-7; 1H-4-Nitroimidazole; 1H-5-Nitroimidazole; 1H-Imidazole, 4-nitro-; 1H-Imidazole, 5-nitro-; 3034-38-6; 4(5)-Nitroimidazole; 4-NITRO-1H-IMIDAZOLE; 4-Nitroimidazole; 4-Nitroimidazole, 97%; 4-Nitroimidazole, 98%; 4-nitro-3H-imidazole; 4-nitro-imidazole; 5(4)-nitroimidazole; 5-Nitro-1H-imidazole; 5-Nitroimidazole; 88054-21-1; ACMC-1AIMC; AI3-60154; CHEBI:64635; EC 221-224-7; EINECS 221-224-7; MFCD00005196; NSC 50359; UNII-Y8U32AZ5O7
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 113.08
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C3H3N3O2
IUPAC Name
5-nitro-1H-imidazole
Canonical SMILES
C1=C(NC=N1)[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
InChIKey
VYDWQPKRHOGLPA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
18208
ChEBI ID
CHEMBL64635
CAS Number
3034-38-6
INTEDE ID
DR2214
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Oxygen-insensitive NADPH nitroreductase A (nfsA) DEX5D46 NFSA_SALTY Substrate [1]
Oxygen-insensitive NADPH nitroreductase B (nfsB) DEOWDK1 NFSB_SALTY Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Delamanid is not metabolized by Salmonella or human nitroreductases: a possible mechanism for the lack of mutagenicity. Regul Toxicol Pharmacol. 2017 Mar;84:1-8.