Deracoxib - ≥98% , CAS No.169590-41-4

CAS: 169590-41-4 Cat. No.: D413315 Summenformel: C₁₇H₁₄F₃N₃O₃S Molekulargewicht: 397.37 EG-Nummer: 807-307-6

GRADE & PURITY ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

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 

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

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

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504762384
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762384
• Kanonisches Lächeln: COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
• IUPAC Name: 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
• InChIKey: WAZQAZKAZLXFMK-UHFFFAOYSA-N
• 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)
• Isomere SMILES: COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
• Molekulargewicht: 397.37
• Reaxy-Rn: 7727810
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7727810&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

PTGS2 Tclin Prostaglandin G/H synthase 2 (2 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)

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

Zugehörige Ziele (nicht menschlich)

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

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 80 mg/mL (201.32 mM); Ethanol: 20 mg/mL (50.33 mM); Water: Insoluble
• Molekulargewicht: 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