GW842166X - ≥98% , Cannabinoid CB2 receptor agonist, CAS No.666260-75-9, Cannabinoid CB2 receptor agonist

CAS: 666260-75-9 Cat. No.: G129840 Summenformel: C₁₈H₁₇Cl₂F₃N₄O₂ Molekulargewicht: 449.25

GRADE & PURITY ≥98%

Synonyms

E98848 | KBio2_001167 | FT-0652092 | 2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide | compound 35 [PMID: 17477516] | HMS3884L16 | UNII-VL1I6P2DZ8 | FT-0706811 | HMS3749E13 | AKOS032945128 | M

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

GW842166X ist ein potenter und hochselektiver Agonist des Cannabinoidrezeptors CB2 mit einer EC50 von 63 nM und zeigt keine signifikante Aktivität am CB1-Rezeptor.
Ein Agonist des CB2-Rezeptors

Specifications

Synonyme

E98848 | KBio2_001167 | FT-0652092 | 2-(2,4-dichlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide | compound 35 [PMID: 17477516] | HMS3884L16 | UNII-VL1I6P2DZ8 | FT-0706811 | HMS3749E13 | AKOS032945128 | M

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

GW842166X hat eine orale Bioverfügbarkeit von 58 % und eine Halbwertszeit von 3 Stunden bei oraler Verabreichung an die Ratte. GW842166X hat eine extrem hohe Wirksamkeit mit einer oralen ED50 von 0,1 mg/kg und zeigt eine vollständige Umkehrung der Hyperal

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

AGONIST

Mechanismus der Wirkung

Cannabinoid CB2 receptor agonist

Reinheit

≥98%

Produkteigenschaften

• ALogP: 4.1

Namen und Kennungen

• Pubchem Sid: 528764720
• Kanonisches Lächeln: C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
• INCHI: 1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
• Isomere SMILES: C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl
• Molekulargewicht: 449.25
• Reaxy-Rn: 11038408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11038408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Ebene5 Pyrimidinecarboxylic acids and derivatives
          • Ebene6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxamides
• Alternative Parents: Aniline and substituted anilines Dichlorobenzenes Aminopyrimidines and derivatives Oxanes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Alkyl fluorides Organochlorides Organofluorides Amines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - 1,3-dichlorobenzene - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxane - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Azacycle - Ether - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
• External Descriptors: Not available

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)

CNR2 Tchem Cannabinoid receptor 2 (5 Activities)

Discover Target: CNR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

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

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: DMSO 20 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molekulargewicht: 449.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 448.068 Da
• Monoisotopic Mass: 448.068 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 552.000
• 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