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 Fórmula: C₂₂H₂₁Cl₃N₄O•HCl Peso molecular: 500.25 Número EC: 806-144-8 PubChem CID: 104849

CALIDAD & PUREZA 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

Especificaciones

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of CB 1 receptor;Antagonist of GPR55

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504756586

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

3

PubChem CID

104849

Peso molecular

500.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 50.02, Max Conc. mM: 100；DMSO (Slightly), Methanol (Slightly)
• Peso molecular: 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