Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2214)
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
Indication Amebiasis [ICD11: 1A36] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 113.08 Topological Polar Surface Area 74.5
Heavy Atom Count 8 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
18208
ChEBI ID
CHEBI:64635
CAS Number
3034-38-6
Formula
C3H3N3O2
Canonical SMILES
C1=C(NC=N1)[N+](=O)[O-]
InChI
1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
InChIKey
VYDWQPKRHOGLPA-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005296 CL-205086 Unclear Reduction - Reduction nfsB ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Oxygen-insensitive NADPH nitroreductase A (nfsA) DME1971 Salmonella enterica
NFSA_SALTY
1.5.1.38
[2]
Oxygen-insensitive NADPH nitroreductase B (nfsB) DME1617 Salmonella enterica
NFSB_SALTY
1.5.1.34
[2]
References
1 Nitroimidazole-containing compounds and their antibacterial and antitubercular activities. Eur J Med Chem. 2019 Oct 1;179:376-388.
2 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.

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