TM 38837 - Moligand™, ≥98%(HPLC) , Antagonist of CB 1 receptor;Antagonist of CB 2 receptor, CAS No.1253641-65-4, Antagonist of CB 1 receptor;Antagonist of CB 2 receptor

CAS: 1253641-65-4 Cat. No.: T287414 Peso molecular: 617.51 PubChem CID: 49779607

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

Q7670627 | 1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide | HY-112340 | 1253641-65-4 | DTXSID301018782 | VQOCBFYUDSBDCZ-UHFFFAOYSA-N | AMY9051 | EX-A6357 | BCP24151 | TM38837

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Q7670627 | 1-(2, 4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide | HY-112340 | 1253641-65-4 | DTXSID301018782 | VQOCBFYUDSBDCZ-UHFFFAOYSA-N | AMY9051 | EX-A6357 | BCP24151 | TM38837

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Highly potent cannabinoid 1 receptor (CB1) inverse agonist (IC50values are 8.5 nM and 605 nM for inhibition of [3H]-CP 55940 binding at CB1and CB2receptors, respectively). Displays 71-fold selectivity for CB1receptors over CB2receptors. Inhibits GTP bindi

Condiciones de almacenamiento de almacenamiento

Store at -20°C

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 CB 2 receptor

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• InChIKey: VQOCBFYUDSBDCZ-UHFFFAOYSA-N
• INCHI: 1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
• Isómeros SMILES: CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F
• CAS alternativo: 1253641-65-4
• PubChem CID: 49779607
• Términos de entrada MeSH: TM38837
• Peso molecular: 617.51

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: Trifluoromethylbenzenes Pyrazole-5-carboxamides Dichlorobenzenes 2,5-disubstituted thiophenes Piperidines Aryl chlorides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - Pyrazole-5-carboxamide - 1,3-dichlorobenzene - Chlorobenzene - 2,5-disubstituted thiophene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Heteroaromatic compound - Thiophene - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organofluoride - 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 (3 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid receptor 2 (1 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 12.35, Max Conc. mM: 20; Solvent:ethanol, Max Conc. mg/mL: 12.35, Max Conc. mM: 20
• Peso molecular: 617.500 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 616.108 Da
• Monoisotopic Mass: 616.108 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 962.000
• 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