Cimicoxib (UR-8880) - Moligand™,≥97% , Cyclooxygenase-2 inhibitor, CAS No.265114-23-6, Cyclooxygenase-2 inhibitor

CAS: 265114-23-6 Cat. No.: C351790 Formula: C₁₆H₁₃ClFN₃O₃S Peso molecolare: 381.81 Numero EC: 642-922-1

GRADE & PURITY Moligand™, ≥97%

Synonyms

Cimicoxib [INN] | CHEBI:76127 | W7FHJ107MC | Q5120133 | Cimicoxib | 4-[4-Chloro-5-(3-fluoro-4-methoxy-phenyl)-imidazol-1-yl]-benzenesulfonamide | 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide | AKOS030586367 | DB05095 | BCP24933

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

Cimicoxib [INN] | CHEBI:76127 | W7FHJ107MC | Q5120133 | Cimicoxib | 4-[4-Chloro-5-(3-fluoro-4-methoxy-phenyl)-imidazol-1-yl]-benzenesulfonamide | 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide | AKOS030586367 | DB05095 | BCP24933

Specifiche e purezza

Moligand™,≥97%

Meccanismi biochimici e fisiologici

Cimicoxib (CX) is a active potent and selective COX-2 (cyclo-oxygenase-2) inhibitor. Cimicoxib exhibits promising anti-inflammatory and analgesic activity. The PK parameters of Cimicoxib in dogs given precise (2 mg/kg) and approximate doses (1.95-2.5 mg/k

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Cyclooxygenase-2 inhibitor

Purezza

≥97%

Proprietà del prodotto

• ALogP: 2.9

Nomi e identificatori

• Sorrisi canonici: COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
• IUPAC Name: 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
• InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
• Isomeri SMILES: COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
• Peso molecolare: 381.81
• Reaxy-Rn: 9505967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9505967&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Fluorobenzenes Organosulfonamides Aryl chlorides Aryl fluorides N-substituted imidazoles Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 1-phenylimidazole - 4-phenylimidazole - Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Halobenzene - Fluorobenzene - Alkyl aryl ether - N-substituted imidazole - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ether - Azacycle - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• External Descriptors: organofluorine compound - aromatic ether - sulfonamide - imidazoles - organochlorine compound

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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive
• Peso molecolare: 381.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 381.035 Da
• Monoisotopic Mass: 381.035 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 553.000
• 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