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 분자식: C₂₂H₂₁Cl₃N₄O•HCl 분자량: 500.25 EC 번호: 806-144-8 PubChem CID: 104849

등급 & 순도 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

사양

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of CB 1 receptor;Antagonist of GPR55

순수함

≥98%

이름과 식별자

Pubchem Sid

504756586

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

PubChem CID

104849

분자량

500.25

Taxonomic Classification

Taxonomy Tree

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

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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 50.02, Max Conc. mM: 100；DMSO (Slightly), Methanol (Slightly)
• 분자량: 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