CGS 20625 - ≥99%(HPLC) , CAS No.111205-55-1

CAS: 111205-55-1 Cat. No.: C288455 分子式: C₁₈H₁₉N₃O₂ 分子量: 309.36

GRADE & PURITY ≥99%(HPLC)

Synonyms

5,6,7,8,9,10-Hexahydro-2-(4-methoxyphenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one. | CHEBI:93192 | Q5010987 | SCHEMBL9691852 | J-002543 | Cyclohepta(b)pyrazolo(3,4-d)pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)- | LSM-3520 | PD03293

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

partial agonist for the benzodiazepine binding site of the GABAA receptor

Specifications

同義語

5,6,7,8,9,10-Hexahydro-2-(4-methoxyphenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one. | CHEBI:93192 | Q5010987 | SCHEMBL9691852 | J-002543 | Cyclohepta(b)pyrazolo(3,4-d)pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)- | LSM-3520 | PD03293

仕様と純度

≥99%(HPLC)

生化学的・生理学的メカニズム

Selective, partial agonist for the benzodiazepine binding site of the GABAAreceptor. Potently inhibits [3H]-flunitrazepam binding to central benzodiazepine receptors (IC50= 1.3 nM) and displays weak affinity for peripheral benzodiazepine (IC50= 0.68 - 2.2

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

AGONIST

純度

≥99%(HPLC)

名前と識別子

カノニカル・スマイル

COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2

IUPAC Name

4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one

InChIKey

UBLXQFIFWUEVGJ-UHFFFAOYSA-N

INCHI

1S/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11-19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,20H,2-6H2,1H3

異性体SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2

分子量

309.36

Reaxy-Rn

49422715

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49422715&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolopyridines Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Pyrazolones Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolopyridine - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrazolinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

関連ターゲット（非人間）

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 30.94, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 7.73, Max Conc. mM: 25
• 分子量: 309.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 309.148 Da
• Monoisotopic Mass: 309.148 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 436.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 111205-55-1, the molecular formula is C18H19N3O2, and the molecular weight is 309.36 g/mol. InChIKey UBLXQFIFWUEVGJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.