CP-945598 HCl - 2mM in DMSO , CAS No.686347-12-6

CAS: 686347-12-6 Cat. No.: C425468 Formule: C₂₅H₂₅Cl₂N₇O·HCl Poids moléculaire: 546.88

QUALITÉ & PURETÉ 2mM in DMSO

Synonyms

1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide hydrochloride | Otenabant hydrochloride | 4-Piperidinecarboxamide,1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-,hydrochloride | 1-[8-(

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Otenabant (CP-945598) HCl is a potent and selective cannabinoid receptor CB1 antagonist with Ki of 0.7 nM, exhibits 10,000-fold greater selectivity against human CB2 receptor
A selective and high affinity CB1 antagonist.

Spécifications

Synonymes

1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide hydrochloride | Otenabant hydrochloride | 4-Piperidinecarboxamide,1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-,hydrochloride | 1-[8-(

Spécifications et pureté

2mM in DMSO

Mécanismes biochimiques et physiologiques

Selective, high affinity CB1antagonist (Kivalues are 0.7 and 0.12 nM in binding and functional assays respectively). Displays low affinity for CB2receptors (Ki= 7600 nM).

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Type d'action

ANTAGONIST

Noms et identifiants

Pubchem Sid

528763807

Sourires canoniques

CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N.Cl

IUPAC Name

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide;hydrochloride

InChIKey

KPYUQCJBZGQHPL-UHFFFAOYSA-N

INCHI

1S/C25H25Cl2N7O.ClH/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27;/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35);1H

Isomères SMILES

CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N.Cl

WGK Allemagne

3

Poids moléculaire

546.88

Reaxy-Rn

11890120

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11890120&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: 6-alkylaminopurines Phenylimidazoles Piperidinecarboxamides Dialkylarylamines Aminopiperidines Aminopyrimidines and derivatives Chlorobenzenes N-substituted imidazoles Imidolactams Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - 2-phenylimidazole - 1-phenylimidazole - 6-alkylaminopurine - 6-aminopurine - Imidazopyrimidine - Piperidinecarboxamide - Purine - Dialkylarylamine - Halobenzene - 4-aminopiperidine - Chlorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Piperidine - Aryl chloride - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Primary carboxylic acid amide - Carboxamide group - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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)

Homo sapiens (32628 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Canis familiaris (36305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 546.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 545.126 Da
• Monoisotopic Mass: 545.126 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 729.000
• 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