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 분자식: C₁₇H₁₁N₅O 분자량: 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

동의어

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

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

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

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

504757867

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757867

정식 스마일

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

이성체 SMILES

C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4

분자량

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
    • 분류 Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: 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
• 분자량: 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