surinabant - Moligand™, ≥98% , Cannabinoid CB1 receptor antagonist, CAS No.288104-79-0, Cannabinoid CB1 receptor antagonist

CAS: 288104-79-0 Cat. No.: S614268 Formule: C₂₃H₂₃BrCl₂N₄O Poids moléculaire: 522.26 PubChem CID: 9849616

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

5-(4-Bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide | DTXSID2047357 | UNII-SF8R9VCB0X | SR147778 | SR-147778 | Surinabant | Surinabant [INN] | SF8R9VCB0X | SR 147778 | CHEMBL189676

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Surinabant, a cannabinoid CB1 antagonist, is used potentially for the treatment of obesity and alcoholism.

Spécifications

Synonymes

5-(4-Bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide | DTXSID2047357 | UNII-SF8R9VCB0X | SR147778 | SR-147778 | Surinabant | Surinabant [INN] | SF8R9VCB0X | SR 147778 | CHEMBL189676

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Cannabinoid CB1 receptor antagonist

Pureté

≥98%

Propriétés du produit

ALogP

7

Noms et identifiants

Pubchem Sid

528768747

Sourires canoniques

CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1

IUPAC Name

5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide

InChIKey

HMXDWDSNPRNUKI-UHFFFAOYSA-N

INCHI

1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

Isomères SMILES

CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

PubChem CID

9849616

Poids moléculaire

522.26

Taxonomic Classification

Taxonomy Tree

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

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

Cibles associées (humaines)

CNR1 Tclin Cannabinoid receptor 1 (2 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 522.299 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 520.043 Da
• Monoisotopic Mass: 520.043 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 600.000
• 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