Banner
targets (2)
for drugs
Identification
Name 5-Mercapto-2-Nitro-Benzoic Acid
Accession Number DB02763 (EXPT02201)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number 15139-21-6
Weight Average: 199.184
Monoisotopic: 198.993928343
Chemical Formula C7H5NO4S
InChI Key InChIKey=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)
Plain Text
IUPAC Name
2-nitro-5-sulfanylbenzoic acid
SMILES
OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
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
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
Property Value Source
water solubility 1.16e-01 g/l ALOGPS
logP 2.16 ALOGPS
logP 1.66 ChemAxon
logS -3.2 ALOGPS
pKa (strongest acidic) 2.19 ChemAxon
physiological charge -2 ChemAxon
hydrogen acceptor count 4 ChemAxon
hydrogen donor count 2 ChemAxon
polar surface area 83.12 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 48.65 ChemAxon
polarizability 17.38 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 123648 Link_out
PubChem Substance 46504779 Link_out
ChemSpider 110231 Link_out
HET MNB Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Protein arsC

Pharmacological action: unknown

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 different functions in different circumstances

Organism class: bacterial
UniProt ID: P0A006 Link_out
Gene: arsC
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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

Pharmacological action: unknown

Associates with IL23A to form the IL-23 interleukin, an heterodimeric cytokine which functions in innate and adaptive immunity. IL-23 may constitute with IL-17 an acute response to infection in peripheral tissues. IL-23 binds to an heterodimeric receptor complex composed of IL12RB1 and IL23R, activates the Jak- Stat signaling cascade, stimulates memory rather than naive T- cells and promotes production of proinflammatory cytokines. IL-23 induces autoimmune inflammation and thus may be responsible for autoimmune inflammatory diseases and may be important for tumorigenesis

Organism class: human
UniProt ID: P29460 Link_out
Gene: IL12B Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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

Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:21