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

CAS: 686347-12-6 Cat. No.: C425468 Summenformel: C₂₅H₂₅Cl₂N₇O·HCl Molekulargewicht: 546.88

GRADE & PURITY 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

Übersicht

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.

Specifications

Synonyme

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-(

Spezifikationen & Reinheit

2mM in DMSO

Biochemische und physiologische Mechanismen

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).

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ANTAGONIST

Namen und Kennungen

• Pubchem Sid: 528763807
• Kanonisches Lächeln: 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
• Isomere SMILES: CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N.Cl
• WGK Deutschland: 3
• Molekulargewicht: 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
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

Homo sapiens (32628 Activities)

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Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

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