COX-1 Inhibitor II - ≥95% , CAS No.304913-22-2

CAS: 304913-22-2 Cat. No.: C336912 Molecular Weight: 296.8

GRADE & PURITY ≥95%

Synonyms

SCHEMBL16211204 | 4-amino-N-(4-chlorophenyl)-N-methylbenzenesulfonamide | BDBM50197708 | COX-1 Inhibitor II | DTXSID20583128 | J-017989 | Benzenesulfonamide, 4-amino-N-(4-chlorophenyl)-N-methyl- | 4-Amino-N-(4-chlorophenyl)-N-methylbenzene-1-sulfonamide |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

COX-1 Inhibitor II is a cell-permeable benzenesulfonamide compound that targets the catalytic site of Cox (cyclooxygenase). COX-1 Inhibitor II inhibits Cox-1 (IC|50|of 3.2 μM) more selectively than Cox-2 (IC|50|of > 100 μM). Much like Aspirin , COX-1 Inhibitor II has shown similar|in vivo|analgesic activity, yet unlike Aspirin and Indomethacin, COX-1 Inhibitor II does not induce gastric disturbance. The compound was revealed to inhibit PCA response in addition to Cox-2 expression and to exert anti-inflammatory effects by suppressing phosphorylation of ERK.

Specifications

Synonyms

SCHEMBL16211204 | 4-amino-N-(4-chlorophenyl)-N-methylbenzenesulfonamide | BDBM50197708 | COX-1 Inhibitor II | DTXSID20583128 | J-017989 | Benzenesulfonamide, 4-amino-N-(4-chlorophenyl)-N-methyl- | 4-Amino-N-(4-chlorophenyl)-N-methylbenzene-1-sulfonamide |

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C1=CC=C(C=C1)Cl)S(=O)(=O)C2=CC=C(C=C2)N
• IUPAC Name: 4-amino-N-(4-chlorophenyl)-N-methylbenzenesulfonamide
• InChIKey: AFQPTMJHMKDDIB-UHFFFAOYSA-N
• INCHI: 1S/C13H13ClN2O2S/c1-16(12-6-2-10(14)3-7-12)19(17,18)13-8-4-11(15)5-9-13/h2-9H,15H2,1H3
• Isomeric SMILES: CN(C1=CC=C(C=C1)Cl)S(=O)(=O)C2=CC=C(C=C2)N
• Molecular Weight: 296.8
• Reaxy-Rn: 10670593
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10670593&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonyl compounds Aniline and substituted anilines Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• 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(Human)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (10 mg/ml) or Ethanol (5 mg/ml)
• Molecular Weight: 296.770 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 296.039 Da
• Monoisotopic Mass: 296.039 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1