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Deracoxib - 98%, high purity , CAS No.169590-41-4
COX-2 Selective Inhibitors
Basic Description
Synonyms
4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide | AS-19558 | Deracoxib milled (B) | Deram | VX29JB5XWV | AMY31402 | CAS-169590-41-4 | Coxiba | DeracoxibChewable | KBio3_002713 | AB01563051_01 | CHEBI:73032 | AKOS01600
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Deracoxib (SC-046) is a COX-2 inhibitor with >48-fold selectivity over COX-1. It also exhibits inhibitory activity against phosphodiesterase (Ki = 3.6 μM against human PDE4D3).
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
Deracoxib (SC-046) is aCOX-2inhibitor with >48-fold selectivity over COX-1. It also exhibits inhibitory activity againstphosphodiesterase(Ki = 3.6 μM against human PDE4D3).
Targets
COX2 ; PDE4 (Cell-free assay) ; 3.6 μM
Cell Research(from reference)
Cell lines：MC4R-GLO cells
Concentrations：10 µM
Incubation Time：5 min
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Ether - Azacycle - Alkyl halide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Alkyl fluoride - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504762384
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762384
IUPAC Name
4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
INCHI
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
InChIKey
WAZQAZKAZLXFMK-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
Isomeric SMILES
COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
Molecular Weight
397.37
Reaxy-Rn
7727810
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7727810&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solubility (25°C) In vitro DMSO: 80 mg/mL (201.32 mM); Ethanol: 20 mg/mL (50.33 mM); Water: Insoluble;
Molecular Weight
397.400 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
5
Exact Mass
397.071 Da
Monoisotopic Mass
397.071 Da
Topological Polar Surface Area
95.600 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
596.000
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
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I2207403