Mavacoxib - ≥99% , CAS No.170569-88-7

CAS: 170569-88-7 Cat. No.: M413585 Fórmula: C₁₆H₁₁F₄N₃O₂S Peso molecular: 385.34 Número CE: 815-059-5

GRADE & PURITY ≥99%

Synonyms

YFT7X7SR77 | BRETAZENIL [INN] | SCHEMBL212699 | MFCD28138640 | PHA-739521 | BDBM50057564 | UNII-YFT7X7SR77 | Mavacoxib (USAN) | 4-(5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide | s6685 | Benzenesulfonamide, 4-(5-(4-fluorophenyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Mavacoxib (Trocoxil) is a selective, long-actingcyclooxygenase-2 (COX-2)inhibitor. Mavacoxib is a novel nonsteroidal anti-inflammatory drug (NSAID).

Targets

COX-2

Specifications

Sinónimos

YFT7X7SR77 | BRETAZENIL [INN] | SCHEMBL212699 | MFCD28138640 | PHA-739521 | BDBM50057564 | UNII-YFT7X7SR77 | Mavacoxib (USAN) | 4-(5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide | s6685 | Benzenesulfonamide, 4-(5-(4-fluorophenyl

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

Mavacoxib (Trocoxil) is a selective, long-acting cyclooxygenase-2 (COX-2) inhibitor. Mavacoxib is a novel nonsteroidal anti-inflammatory drug (NSAID).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504764961
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764961
• Sorrisos canónicos: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F
• IUPAC Name: 4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• InChIKey: TTZNQDOUNXBMJV-UHFFFAOYSA-N
• INCHI: 1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
• SMILES isoméricas: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F
• Peso molecular: 385.34
• Reaxy-Rn: 7726438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7726438&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Azacycle - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: organofluorine compound - pyrazoles - sulfonamide

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

Alvos associados (humanos)

PTGS2 Tclin Prostaglandin G/H synthase 2 (4 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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 77 mg/mL (199.82 mM); Ethanol: 77 mg/mL (199.82 mM); Water: Insoluble
• Peso molecular: 385.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 385.051 Da
• Monoisotopic Mass: 385.051 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 579.000
• 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