Details of the Drug

General Information of Drug (ID: DM6FVHC)

Drug Name

Nitrobenzoate

Synonyms

P-nitrobenzoate; 4-Nitrobenzoate; OTLNPYWUJOZPPA-UHFFFAOYSA-M; SCHEMBL187708; p-nitrophenylformate; 4-nitrobenzoate; 4NBZate; 7227-54-5; BDBM50340073; CHEBI:142863; CHEMBL1762655; DTXSID20403094

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

166.11

Topological Polar Surface Area (xlogp)

2.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C7H4NO4-
IUPAC Name: 4-nitrobenzoate
Canonical SMILES: C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]
InChI: OTLNPYWUJOZPPA-UHFFFAOYSA-M
InChIKey: 1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1

Cross-matching ID

PubChem CID: 4419940
ChEBI ID: CHEBI:142863
CAS Number: 7227-54-5
INTEDE ID: DR2760

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Nitroreductase (NTR)	DE0K82S	A0A5K1UB29_SALTM	Substrate	[2], [3]
Oxygen-insensitive NADPH nitroreductase A (nfsA)	DED6V8P	Q7B4Y3_PSEPU	Substrate	[4], [5]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	4-Nitrobenzoate inhibits coenzyme Q biosynthesis in mammalian cell cultures. Nat Chem Biol. 2010 Jul;6(7):515-7.
2	Purification and characterization of wild-type and mutant "classical" nitroreductases of Salmonella typhimurium. L33R mutation greatly diminishes binding of FMN to the nitroreductase of S. typhimurium. J Biol Chem. 1998 Sep 11;273(37):23922-8.
3	Prenatal diagnosis of junctional epidermolysis bullosa Herlitz type. Lancet. 1989 Oct 28;2(8670):1035-6. Letter
4	PnrA, a new nitroreductase-family enzyme in the TNT-degrading strain Pseudomonas putida JLR11. Environ Microbiol. 2005 Aug;7(8):1211-9.
5	A Lethal Case of Pseudomonas putida Bacteremia Due to Soft Tissue Infection. Infect Dis Clin Pract (Baltim Md). 2013 May;21(3):147-213.
6	CYP1A1 and Cnr nitroreductase bioactivated niclosamide in vitro. Mutagenesis. 2013 Nov;28(6):645-51.