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Identification
Name5-Mercapto-2-Nitro-Benzoic Acid
Accession NumberDB02763  (EXPT02201)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentNitrobenzoic acids and derivatives
Alternative Parents
Substituents
  • Nitrobenzoate
  • M-sulfanylbenzoic acid or derivatives
  • M-sulfanylbenzoic acid
  • Aminobenzoic acid or derivatives
  • Aminobenzoic acid
  • Nitrobenzene
  • Benzoic acid
  • Thiophenol
  • Benzoyl
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Arylthiol
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.5196
Blood Brain Barrier-0.5204
Caco-2 permeable-0.513
P-glycoprotein substrateNon-substrate0.8882
P-glycoprotein inhibitor INon-inhibitor0.8811
P-glycoprotein inhibitor IINon-inhibitor0.9548
Renal organic cation transporterNon-inhibitor0.939
CYP450 2C9 substrateNon-substrate0.7146
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateNon-substrate0.6449
CYP450 1A2 substrateNon-inhibitor0.7285
CYP450 2C9 substrateNon-inhibitor0.7937
CYP450 2D6 substrateNon-inhibitor0.9318
CYP450 2C19 substrateNon-inhibitor0.8724
CYP450 3A4 substrateNon-inhibitor0.9525
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8863
Ames testAMES toxic0.9313
CarcinogenicityNon-carcinogens0.5535
BiodegradationNot ready biodegradable0.881
Rat acute toxicity2.2016 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9683
hERG inhibition (predictor II)Non-inhibitor0.9372
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.116 mg/mLALOGPS
logP2.16ALOGPS
logP1.66ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.19ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.12 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.65 m3·mol-1ChemAxon
Polarizability17.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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

2. 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

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