Mavacoxib - ≥99% , CAS No.170569-88-7

CAS: 170569-88-7 Cat. No.: M413585 Formula: C₁₆H₁₁F₄N₃O₂S Molecular Weight: 385.34 EC Number: 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

Overview

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

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504764961
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764961
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F
• Molecular Weight: 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
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 77 mg/mL (199.82 mM); Ethanol: 77 mg/mL (199.82 mM); Water: Insoluble
• Molecular Weight: 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