Tracazolate hydrochloride - ≥99%(HPLC) , CAS No.1135210-68-2

CAS: 1135210-68-2 Cat. No.: T286671 分子式: C₁₆H₂₅ClN₄O₂ 分子量: 340.85 PubChem CID: 24871267

GRADE & PURITY ≥99%(HPLC)

Synonyms

ICI 136753 | 4-(Butylamino)-1-ethyl-6-methyl 1H-pyrazolo[3,4b]pyridine-5-ethylcarboxylate hydrochloride | ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate hydrochloride

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

同義語

ICI 136753 | 4-(Butylamino)-1-ethyl-6-methyl 1H-pyrazolo[3,4b]pyridine-5-ethylcarboxylate hydrochloride | ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate hydrochloride

仕様と純度

≥99%(HPLC)

生化学的・生理学的メカニズム

GABAAreceptor modulator. Can potentiate or inhibit recombinant GABAAfunction depending on subunit combination. Enhances native GABAAreceptor function and is anxiolytic following systemic administrationin vivo.

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥99%(HPLC)

名前と識別子

• パブケム・シド: 504769890
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504769890
• カノニカル・スマイル: CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC.Cl
• IUPAC Name: ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
• InChIKey: TUIXDPUEMQXVHO-UHFFFAOYSA-N
• INCHI: 1S/C16H24N4O2.ClH/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3;/h10H,5-9H2,1-4H3,(H,17,19);1H
• 異性体SMILES: CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC.Cl
• PubChem CID: 24871267
• 分子量: 340.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyridines
• Alternative Parents: Pyridinecarboxylic acids Aminopyridines and derivatives Secondary alkylarylamines Methylpyridines Vinylogous amides Heteroaromatic compounds Pyrazoles Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolopyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aminopyridine - Methylpyridine - Secondary aliphatic/aromatic amine - Pyridine - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Secondary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
• 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）

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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:1eq. HCl, Max Conc. mg/mL: 34.09, Max Conc. mM: 100
• 分子量: 340.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 340.167 Da
• Monoisotopic Mass: 340.167 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 366.000
• 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