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

General Information of Drug (ID: DR2208)
Drug Name
P-nitrobenzoic acid
Synonyms
Benzoic acid, 4-nitro-; Benzoic acid, p-nitro-; Kyselina p-nitrobenzoova; Kyselina p-nitrobenzoova [Czech]; Nitrodracylic acid; OTLNPYWUJOZPPA-UHFFFAOYSA-N; p-Nitrobenzenecarboxylic acid; p-Nitrobenzoic acid; p-Nitrodracylic acid; p-nitro benzoic acid; p-nitrobenzoicacid; para-nitrobenzoic acid; 1-Carboxy-4-nitrobenzene; 4-NITROBENZOIC ACID; 4-Nitro-benzoic acid; 4-Nitrodracylic acid; 62-23-7; AI3-00149; CCRIS 1185; CHEBI:262350; CHEMBL101263; EINECS 200-526-2; G83NWR61OW; HSDB 2140; MFCD00007352; NSC 7707; UNII-G83NWR61OW
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 167.12 Topological Polar Surface Area 83.1
Heavy Atom Count 12 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
6108
ChEBI ID
CHEBI:262350
CAS Number
62-23-7
Formula
C7H5NO4
Canonical SMILES
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
InChI
1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
InChIKey
OTLNPYWUJOZPPA-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
PABA DM006982
978
Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007603 p-nitrobenzoic acid PABA Reduction - Reduction DME-unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Nitroreductase (NTR) DME1246 Clostridium hiranonis
A0A351QTB1_CLOSP
1.5.1.39
[2]
Nitroreductase (NTR) DME1070 Clostridium leptum
A0A412R9E4_9FIRM
1.5.1.39
[2]
Nitroreductase (NTR) DME1244 Clostridium paraputrificum
A0A174SJF2_9CLOT
1.5.1.39
[2]
Nitroreductase (NTR) DME1245 Clostridium perfringens
B1R7B9_CLOPF
1.5.1.39
[2]
Unclear metabolic mechanism (DME-unclear) DMEN379 . Not Available Not Available [3]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 6108)
2 Isolation of nitrofurantoin-resistant mutants of nitroreductase-producing Clostridium sp. strains from the human intestinal tract. Antimicrob Agents Chemother. 1998 May;42(5):1121-6.
3 Evaluation of a simple in-house test to presumptively differentiate Mycobacterium tuberculosis complex from nontuberculous mycobacteria by detection of p-nitrobenzoic acid metabolites

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