GRADE & PURITY ≥98%

Synonyms

CAY10404 | 3-(4-methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

CAY10404 is one of the most selective inhibitors of COX-2 which has been reported to date, with a selectivity index (SI; SI = IC50 COX-1/IC50 COX-2) of >500,000. (The COX-1 IC50 is >500 mM, and COX-2 IC50 is <1 nM.) As a reference point, the SI of celecoxib is about 400. Thus, CAY10404 has an SI which is several logs greater than the first generation of selective COX-2 inhibitors, and is comparable to the SI of second generation selective COX-2 inhibitors, such as valdecoxib and etoricoxib.

Specifications

Synonyms

CAY10404 | 3-(4-methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F
• IUPAC Name: 3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole
• InChIKey: KKBWWVXRKULXHF-UHFFFAOYSA-N
• INCHI: 1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F
• Molecular Weight: 367.34
• Reaxy-Rn: 10099012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10099012&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Sulfones Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Azole - Isoxazole - Sulfone - Sulfonyl - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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)

PTGS2 Tclin Prostaglandin G/H synthase 2 (1 Activities)

Discover Target: PTGS2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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 (27.22 mM)
• Boil Point(°C): ~498.6° C at 760 mmHg (Predicted)
• Melt Point(°C): 196.47° C (Predicted)
• Molecular Weight: 367.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 367.049 Da
• Monoisotopic Mass: 367.049 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 546.000
• 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