SR 141716A - Moligand™, ≥98% , Antagonist of CB 1 receptor;Antagonist of GPR55, CAS No.158681-13-1, Antagonist of CB 1 receptor;Antagonist of GPR55

CAS: 158681-13-1 Cat. No.: S286554 分子式: C₂₂H₂₁Cl₃N₄O•HCl 分子量: 500.25 EC番号: 806-144-8 PubChem CID: 104849

グレード＆純度 Moligand™, ≥98%

Synonyms

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide hydrochloride | Q27279980 | HSDB 8013 | AR-360/40191185 | DTXSID20166495 | RIMONABANT HYDROCHLORIDE [MI] | rimonabant hydrochloride;5-(4-chlorophenyl)-1-(2,4-d

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

仕様

同義語

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide hydrochloride | Q27279980 | HSDB 8013 | AR-360/40191185 | DTXSID20166495 | RIMONABANT HYDROCHLORIDE [MI] | rimonabant hydrochloride;5-(4-chlorophenyl)-1-(2,4-d

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent and selective cannabinoid CB1receptor antagonist (Ki= 1.98 nM). Also acts as an inverse agonist reversing adenylyl cyclase inhibition byWIN 55,212-2 (IC50= 48 nM). Displays no activity at CB2receptors. Reduces food intake and body weight in orally

保管条件

Store at -20°C,Desiccated

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of CB 1 receptor;Antagonist of GPR55

純度

≥98%

名前と識別子

パブケム・シド

504756586

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504756586

カノニカル・スマイル

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl.Cl

IUPAC Name

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride

InChIKey

REOYOKXLUFHOBV-UHFFFAOYSA-N

INCHI

1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13H,2-4,11-12H2,1H3,(H,27,30);1H

異性体SMILES

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl.Cl

WGKドイツ

3

PubChem CID

104849

分子量

500.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazole-5-carboxamides Dichlorobenzenes Piperidines Aryl chlorides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-5-carboxamide - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Heteroaromatic compound - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• 説明: 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: 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

関連ターゲット（人間）

CNR1 Tclin Cannabinoid receptor 1 (5 Activities)

Discover Target: CNR1

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

GPR55 Tclin G-protein coupled receptor 55 (0 Activities)

Discover Target: GPR55

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 50.02, Max Conc. mM: 100；DMSO (Slightly), Methanol (Slightly)
• 分子量: 500.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 500.052 Da
• Monoisotopic Mass: 498.055 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 583.000
• 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: 2

XLogP3