5-Mercapto-2-Nitro-Benzoic Acid

Identification

Name
5-Mercapto-2-Nitro-Benzoic Acid
Accession Number
DB02763  (EXPT02201)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
OWT399B07G
CAS number
15139-21-6
Weight
Average: 199.184
Monoisotopic: 198.993928343
Chemical Formula
C7H5NO4S
InChI Key
GANZODCWZFAEGN-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInterleukin-12 subunit betaNot AvailableHuman
UProtein ArsCNot AvailableStaphylococcus aureus
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
123648
PubChem Substance
46504779
ChemSpider
110231
HET
MNB
PDB Entries
1f42 / 1rxe / 2per / 3qvo / 3urg / 4f42 / 4f44 / 5lb1 / 5w2r / 5w2z
show 1 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.7937
CYP450 2D6 inhibitorNon-inhibitor0.9318
CYP450 2C19 inhibitorNon-inhibitor0.8724
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Nitrobenzoic acids and derivatives
Alternative Parents
M-sulfanylbenzoic acids / Benzoic acids / Nitrobenzenes / Thiophenols / Benzoyl derivatives / Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids / Organic oxoazanium compounds / Monocarboxylic acids and derivatives
show 6 more
Substituents
Nitrobenzoate / M-sulfanylbenzoic acid / M-sulfanylbenzoic acid or derivatives / Benzoic acid / Nitrobenzene / Nitroaromatic compound / Benzoyl / Thiophenol / C-nitro compound / Organic nitro compound
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein heterodimerization activity
Specific Function
Cytokine that can act as a growth factor for activated T and NK cells, enhance the lytic activity of NK/lymphokine-activated killer cells, and stimulate the production of IFN-gamma by resting PBMC....
Gene Name
IL12B
Uniprot ID
P29460
Uniprot Name
Interleukin-12 subunit beta
Molecular Weight
37168.645 Da
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:17139284]
  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:17016423]
Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Unknown
General Function
Protein tyrosine phosphatase activity
Specific Function
Reduces arsenate [As(V)] to arsenite [As(III)] and dephosphorylates tyrosine phosphorylated proteins, low-MW aryl phosphates and natural and synthetic acyl phosphates. Could switch between differen...
Gene Name
arsC
Uniprot ID
P0A006
Uniprot Name
Protein ArsC
Molecular Weight
14812.62 Da
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:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:02