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

CAS: 666260-75-9 Cat. No.: G129840 분자식: C₁₈H₁₇Cl₂F₃N₄O₂ 분자량: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

GW842166X is a potent and highly selective agonist of cannabinoid receptor CB2 receptor with EC50 of 63 nM, shows no significant activity at CB1 receptor.
An agonist of the CB2 receptor

Specifications

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

GW842166X has an oral bioavailability of 58% and a half-life of 3 h when dosed orally in the rat. GW842166X has extremely high potency with an oral ED50 of 0.1 mg/kg and shows full reversal of hyperalgesia at 0.3 mg/kg in the FCAa model of inflammatory pa

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

AGONIST

작동 메커니즘

Cannabinoid CB2 receptor agonist

순수함

≥98%

제품 특성

• ALogP: 4.1

이름과 식별자

• Pubchem Sid: 528764720
• 정식 스마일: 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)
• 이성체 SMILES: C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl
• 분자량: 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
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO 20 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 분자량: 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