Parecoxib - Moligand™, 10mM in DMSO , Cyclooxygenase-2 inhibitor, CAS No.198470-84-7, Cyclooxygenase-2 inhibitor

CAS: 198470-84-7 Cat. No.: P580483 Formule: C₁₉H₁₈N₂O₄S Poids moléculaire: 370.42 Beilstein Registry Number: 8640266 Numéro CE: 803-261-6 PubChem CID: 119828

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

Xapit | CHEBI:73038 | N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide | 9TUW81Y3CE | SC 69124 | Valus-P | Parecoxib | N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide | SC-69124 | Vorth-P | Rayzon

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Parecoxib (SC 69124) is a highly selective  COX-2 inhibitor, the proagent of Valdecoxib (HY-15762). Parecoxib Sodium is a nonsteroidal anti-inflammatory agent (NSAID) and inhibits prostaglandin (PG) synthesis. Parecoxib can be used for the relief of acute postoperative pain and symptoms of chronic inflammatory conditions such as osteoarthritis and rheumatoid arthritis in vivo.

Specifications

Synonymes

Xapit | CHEBI:73038 | N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide | 9TUW81Y3CE | SC 69124 | Valus-P | Parecoxib | N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide | SC-69124 | Vorth-P | Rayzon

Spécifications et pureté

Moligand™, 10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Cyclooxygenase-2 inhibitor

Propriétés du produit

ALogP

3.3

Noms et identifiants

Pubchem Sid

528771649

Sourires canoniques

CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C

IUPAC Name

N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

InChIKey

TZRHLKRLEZJVIJ-UHFFFAOYSA-N

INCHI

1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

Isomères SMILES

CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C

WGK Allemagne

3

RTECS

TX1478700

PubChem CID

119828

Poids moléculaire

370.42

Beilstein

8640266

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Sulfonyls Organosulfonic acids and derivatives Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: sulfonamide - isoxazoles

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

Cibles associées (humaines)

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)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (460 Activities)

Discover Target: NR4A2

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rep Replicase polyprotein 1ab (378 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Heat sensitive
• Point de fusion (°C): 153.0 to 157.0 °C
• Poids moléculaire: 370.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 370.099 Da
• Monoisotopic Mass: 370.099 Da
• Topological Polar Surface Area: 97.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 575.000
• 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