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

CAS: 198470-84-7 Cat. No.: P580483 分子式: C₁₉H₁₈N₂O₄S 分子量: 370.42 Beilstein Registry Number: 8640266 EC番号: 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

概要

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

同義語

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

仕様と純度

Moligand™, 10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Cyclooxygenase-2 inhibitor

製品の性質

• ALogP: 3.3

名前と識別子

• パブケム・シド: 528771649
• カノニカル・スマイル: 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)
• 異性体SMILES: CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C
• WGKドイツ: 3
• RTECS: TX1478700
• PubChem CID: 119828
• 分子量: 370.42
• Beilstein: 8640266

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

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

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

Discover Target: NR4A2

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 感度: Heat sensitive
• 融点（°C）: 153.0 to 157.0 °C
• 分子量: 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

参考文献

1. Gui Zhang, Yurui Xu, Anwei Zhou, Yongle Yu, Xinghai Ning, Hongguang Bao.  (2025)  Bioengineered NanoAid synergistically targets inflammatory pro-tumor processes to advance glioblastoma chemotherapy.  Nanoscale,      [PMID:39831463] [10.1039/D4NR04557B]