Suplatast Tosylate - ≥97% , CAS No.94055-76-2

CAS: 94055-76-2 Cat. No.: S129238 Molecular Weight: 499.64 EC Number: 692-147-8 PubChem CID: 71773

GRADE & PURITY ≥97%

Synonyms

s2015 | SMR004701701 | 94055-76-2 (tosylate) | d-p-Menth-4(8)-en-3-one | NCGC00181000-02 | Q7644399 | DTXCID7025003 | SCHEMBL29042 | 2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium p-Toluenesulfonate | Tosilato de suplatast [INN-Spa

Storage

Room temperature

Shipped In

Normal

Overview

Th2 cytokine inhibitor that attenuates IL-2, IL-5 and IL-13 production and has no effect on IFN-γ production. Acts as an immunoregulator that suppresses IgE production, eosinophil infiltration and histamine release. Shows antiasthmatic, anti-inflammatory and antifibrotic activity in vivo and is orally active.
A Th2 cytokine inhibitor,Suplatast tosylate may be used for researching immune-signaling.

Specifications

Synonyms

s2015 | SMR004701701 | 94055-76-2 (tosylate) | d-p-Menth-4(8)-en-3-one | NCGC00181000-02 | Q7644399 | DTXCID7025003 | SCHEMBL29042 | 2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyldimethylsulfonium p-Toluenesulfonate | Tosilato de suplatast [INN-Spa

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Th2 cytokine inhibitor that attenuates IL-2, IL-5 and IL-13 production and has no effect on IFN-γproduction. Acts as an immunoregulator that suppresses IgE production, eosinophil infiltration and histamine release. Exhibits antiasthmatic, anti-inflammator

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184675
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184675
• Canonical Smiles: CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• IUPAC Name: [3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
• InChIKey: RYVJQEZJUFRANT-UHFFFAOYSA-N
• INCHI: 1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• WGK Germany: 3
• RTECS: WR7906000
• PubChem CID: 71773
• Molecular Weight: 499.64
• Reaxy-Rn: 7510580

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Glycerol ethers Sulfonyls Organosulfonic acids Secondary alcohols Carbene-type 1,3-dipolar compounds Carboxylic acids and derivatives Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Glycerol ether - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Secondary alcohol - Carbene-type 1,3-dipolar compound - Organic 1,3-dipolar compound - Ether - Dialkyl ether - Carboxylic acid derivative - Alcohol - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 49.96, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 49.96, Max Conc. mM: 100
• Melt Point(°C): 87°C(lit.)
• Molecular Weight: 499.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 499.17 Da
• Monoisotopic Mass: 499.17 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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