Ocinaplon - Moligand™, ≥98%(HPLC) , Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α5 subunit, CAS No.96604-2, Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α5 subunit

CAS: 96604-21-6 Cat. No.: O286678 Fórmula: C₁₇H₁₁N₅O Peso molecular: 301.3

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

CL 273547 | Oprea1_737140 | 2-Pyridinyl(7-(4-pyridinyl)pyrazolo(1,5-a)pyrimidin-3-yl)methanone | PYRIDIN-2-YL-[7-PYRIDIN-4-YL-PYRAZOLE[1,5-A]PYRIMIDIN-3-YL]METHANONE | 2-Pyridyl 7-(4-pyridyl)pyrazolo(1,5-a)pyrimidin-3-yl ketone | 4-{3-[(pyridin-2-yl)carbo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

CL 273547 | Oprea1_737140 | 2-Pyridinyl(7-(4-pyridinyl)pyrazolo(1,5-a)pyrimidin-3-yl)methanone | PYRIDIN-2-YL-[7-PYRIDIN-4-YL-PYRAZOLE[1,5-A]PYRIMIDIN-3-YL]METHANONE | 2-Pyridyl 7-(4-pyridyl)pyrazolo(1,5-a)pyrimidin-3-yl ketone | 4-{3-[(pyridin-2-yl)carbo

Especificações e pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Modulator of GABAAreceptors. Displays modest selectivity for GABAAα1receptors; displays partial agonist activity atα2-,α3- andα5-containing receptors. Exhibits anxiolytic activity.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ALLOSTERIC MODULATOR

Mecanismo de ação

Allosteric modulator of GABA A receptor α1 subunit;Allosteric modulator of GABA A receptor α2 subunit;Allosteric modulator of GABA A receptor α3 subunit;Allosteric modulator of GABA A receptor α5 subunit

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 504757867
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757867
• Sorrisos canónicos: C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4
• IUPAC Name: pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
• InChIKey: OQJFBUOFGHPMSR-UHFFFAOYSA-N
• INCHI: 1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
• SMILES isoméricas: C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4
• Peso molecular: 301.3
• Reaxy-Rn: 11305633
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11305633&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyridinecarboxylic acids and derivatives Aryl ketones Pyrimidines and pyrimidine derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[1,5-a]pyrimidine - Pyridine carboxylic acid or derivatives - Aryl ketone - Pyridine - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
• 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

Alvos associados (humanos)

GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1 (0 Activities)

Discover Target: GABRA1

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

GABRA3 Tclin Gamma-aminobutyric acid receptor subunit alpha-3 (0 Activities)

Discover Target: GABRA3

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

GABRA5 Tclin Gamma-aminobutyric acid receptor subunit alpha-5 (0 Activities)

Discover Target: GABRA5

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

GABRA2 Tclin Gamma-aminobutyric acid receptor subunit alpha-2 (0 Activities)

Discover Target: GABRA2

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:2eq.HCl, Max Conc. mg/mL: 30.13, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 3.01, Max Conc. mM: 10
• Peso molecular: 301.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 301.096 Da
• Monoisotopic Mass: 301.096 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 425.000
• 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