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Identification
Name5-Mercapto-2-Nitro-Benzoic Acid
Accession NumberDB02763  (EXPT02201)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number15139-21-6
WeightAverage: 199.184
Monoisotopic: 198.993928343
Chemical FormulaC7H5NO4S
InChI KeyGANZODCWZFAEGN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
IUPAC Name
2-nitro-5-sulfanylbenzoic acid
SMILES
OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentNitrobenzoic Acids and Derivatives
Alternative parentsm-Sulfanylbenzoic Acids; Aminobenzoic Acid Derivatives; Nitrobenzenes; Benzoic Acids; Benzoyl Derivatives; Nitronic Acids; Nitro Compounds; Enols; Enolates; Carboxylic Acids; Organic Oxoazanium Compounds; Polyamines; Thiols
Substituentsm-sulfanylbenzoic acid or derivative; m-sulfanylbenzoic acid; aminobenzoate; benzoic acid; nitrobenzene; benzoyl; nitro compound; nitronic acid; polyamine; arylthiol; organic oxoazanium; enolate; carboxylic acid derivative; carboxylic acid; enol; organonitrogen compound; amine
Classification descriptionThis compound belongs to the nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.5196
Blood Brain Barrier - 0.5204
Caco-2 permeable - 0.513
P-glycoprotein substrate Non-substrate 0.8882
P-glycoprotein inhibitor I Non-inhibitor 0.8811
P-glycoprotein inhibitor II Non-inhibitor 0.9548
Renal organic cation transporter Non-inhibitor 0.939
CYP450 2C9 substrate Non-substrate 0.7146
CYP450 2D6 substrate Non-substrate 0.8287
CYP450 3A4 substrate Non-substrate 0.6449
CYP450 1A2 substrate Non-inhibitor 0.7285
CYP450 2C9 substrate Non-inhibitor 0.7937
CYP450 2D6 substrate Non-inhibitor 0.9318
CYP450 2C19 substrate Non-inhibitor 0.8724
CYP450 3A4 substrate Non-inhibitor 0.9525
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8863
Ames test AMES toxic 0.9313
Carcinogenicity Non-carcinogens 0.5535
Biodegradation Not ready biodegradable 0.881
Rat acute toxicity 2.2016 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9683
hERG inhibition (predictor II) Non-inhibitor 0.9372
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.16e-01 g/lALOGPS
logP2.16ALOGPS
logP1.66ChemAxon
logS-3.2ALOGPS
pKa (strongest acidic)2.19ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area83.12ChemAxon
rotatable bond count2ChemAxon
refractivity48.65ChemAxon
polarizability17.38ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound123648
PubChem Substance46504779
ChemSpider110231
HETMNB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Protein ArsC

Kind: protein

Organism: Staphylococcus aureus

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein ArsC P0A006 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Interleukin-12 subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Interleukin-12 subunit beta P29460 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19