AS 1892802 - ≥98% , CAS No.928320-12-1

CAS: 928320-12-1 Cat. No.: A288609 分子式: C₂₀H₁₉N₃O₂ 分子量: 333.38

グレード＆純度 ≥98%

Synonyms

N-[(1S)-2-Hydroxy-1-phenylethyl]-N'-[4-(4-pyridinyl)phenyl]-urea | (S,Z)-N'-(2-hydroxy-1-phenylethyl)-N-(4-(pyridin-4-yl)phenyl)carbamimidic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

product description：

ROCK inhibitor,potent and ATP-competitive 

仕様

同義語

N-[(1S)-2-Hydroxy-1-phenylethyl]-N'-[4-(4-pyridinyl)phenyl]-urea | (S,Z)-N'-(2-hydroxy-1-phenylethyl)-N-(4-(pyridin-4-yl)phenyl)carbamimidic acid

仕様と純度

≥98%

生化学的・生理学的メカニズム

Potent, ATP-competitive ROCK inhibitor (IC50values are 52, 57 and 122 nM for human ROCK2, rat ROCK2 and human ROCK1 respectively by ELISA); also inhibits PKAC-αand PRKX (IC50values are 200 and 325 nM respectively). Exhibits analgesic effects in rat models

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

528763139

カノニカル・スマイル

C1=CC=C(C=C1)C(CO)NC(=O)NC2=CC=C(C=C2)C3=CC=NC=C3

IUPAC Name

1-[(1S)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-ylphenyl)urea

InChIKey

WDTFYYZHMRBVHK-LJQANCHMSA-N

INCHI

1S/C20H19N3O2/c24-14-19(17-4-2-1-3-5-17)23-20(25)22-18-8-6-15(7-9-18)16-10-12-21-13-11-16/h1-13,19,24H,14H2,(H2,22,23,25)/t19-/m1/s1

異性体SMILES

C1=CC=C(C=C1)[C@@H](CO)NC(=O)NC2=CC=C(C=C2)C3=CC=NC=C3

分子量

333.38

Reaxy-Rn

47332706

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47332706&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: N-phenylureas Heteroaromatic compounds Ureas Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - N-phenylurea - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Urea - Azacycle - Hydrocarbon derivative - Primary alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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）

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

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: 33.34, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.33, Max Conc. mM: 25
• 分子量: 333.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 333.148 Da
• Monoisotopic Mass: 333.148 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 398.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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