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

CAS: 928320-12-1 Cat. No.: A288609 Molecular Weight: 333.38

GRADE & PURITY ≥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

Overview

product description：

ROCK inhibitor,potent and ATP-competitive 

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H](CO)NC(=O)NC2=CC=C(C=C2)C3=CC=NC=C3
• Molecular Weight: 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
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 33.34, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.33, Max Conc. mM: 25
• Molecular Weight: 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