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

CAS: 928320-12-1 Cat. No.: A288609 Peso molecular: 333.38

GRADE & PURITY ≥98%

Synonyms

Ácido N-[(1S)-2-hidroxi-1-feniletil]-N'-[4-(4-piridinil)fenil]-urea | (S,Z)-N'-(2-hidroxi-1-feniletil)-N-(4-(piridin-4-il)fenil)carbamimídico

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

descripción del producto：

Inhibidor de ROCK, potente y competitivo con ATP

Specifications

Sinónimos

Ácido N-[(1S)-2-hidroxi-1-feniletil]-N'-[4-(4-piridinil)fenil]-urea | (S, Z)-N'-(2-hidroxi-1-feniletil)-N-(4-(piridin-4-il)fenil)carbamimídico

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potente inhibidor ATP-competitivo de ROCK (los valores IC50 son 52, 57 y 122 nM para ROCK2 humano, ROCK2 de rata y ROCK1 humano respectivamente por ELISA); también inhibe PKAC-α y PRKX (los valores IC50 son 200 y 325 nM respectivamente). Muestra efectos a

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC=C(C=C1)[C@@H](CO)NC(=O)NC2=CC=C(C=C2)C3=CC=NC=C3
• Peso molecular: 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
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 33.34, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.33, Max Conc. mM: 25
• Peso molecular: 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