BDP5290 - ≥98% , CAS No.1817698-21-7

CAS: 1817698-21-7 Cat. No.: B413123 分子式: C₁₇H₁₈ClN₇O 分子量: 371.82

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

BDP5290 is a potent dual inhibitor of ROCK and MRCK with IC50 of 5 nM, 50 nM, 10 nM and 100 nM for ROCK1, ROCK2, MRCKα and MRCKβ, respectively.

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

BDP5290 is a potent dual inhibitor of ROCK and MRCK with IC50 of 5 nM, 50 nM, 10 nM and 100 nM for ROCK1, ROCK2, MRCKα and MRCKβ, respectively.

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

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 508810325
• カノニカル・スマイル: C1CNCCC1N2C=C(C(=N2)C(=O)NC3=C(NN=C3)C4=CC=CC=N4)Cl
• IUPAC Name: 4-chloro-1-piperidin-4-yl-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyrazole-3-carboxamide
• InChIKey: BPVZKUXLOLRECL-UHFFFAOYSA-N
• INCHI: 1S/C17H18ClN7O/c18-12-10-25(11-4-7-19-8-5-11)24-15(12)17(26)22-14-9-21-23-16(14)13-3-1-2-6-20-13/h1-3,6,9-11,19H,4-5,7-8H2,(H,21,23)(H,22,26)
• 異性体SMILES: C1CNCCC1N2C=C(C(=N2)C(=O)NC3=C(NN=C3)C4=CC=CC=N4)Cl
• 分子量: 371.82
• Reaxy-Rn: 40108151
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40108151&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrazole-5-carboxamides Pyridines and derivatives Piperidines Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Pyridine - Piperidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Pyrazole - Azole - Secondary carboxylic acid amide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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

化学的性質と物理的性質

• 分子量: 371.800 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 371.126 Da
• Monoisotopic Mass: 371.126 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 490.000
• 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