RO495 - 10mM in DMSO , CAS No.1258296-60-4

CAS: 1258296-60-4 Cat. No.: R421086 Fórmula: C₁₇H₁₄Cl₂N₆O Peso molecular: 389.24 PubChem CID: 57519505

CALIDAD & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

RO495 RO495 (CS-2667) is a potent inhibitor of Non-receptor tyrosine-protein kinase 2 (TYK2) .

Targets

TYK2

Especificaciones

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

RO495 (CS-2667) is a potent inhibitor of Non-receptor tyrosine-protein kinase 2 (TYK2).

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

3.699

Recuento HBD

3

Enlace rotable

4

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)Cl

IUPAC Name

N-[2-[(2-amino-6-methylpyrimidin-4-yl)amino]pyridin-4-yl]-2,6-dichlorobenzamide

InChIKey

LNGDQKGREFSTHB-UHFFFAOYSA-N

INCHI

1S/C17H14Cl2N6O/c1-9-7-14(25-17(20)22-9)24-13-8-10(5-6-21-13)23-16(26)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H4,20,21,22,23,24,25,26)

Isómeros SMILES

CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)Cl

PubChem CID

57519505

Peso molecular

389.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Dichlorobenzenes Benzoyl derivatives Aminopyridines and derivatives Aminopyrimidines and derivatives Aryl chlorides Imidolactams Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,3-dichlorobenzene - Aminopyridine - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Pyrimidine - Imidolactam - Vinylogous halide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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)

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 78
• DMSO (mM) Solubilidad máxima: 200.390504573014
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 389.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 388.061 Da
• Monoisotopic Mass: 388.061 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• 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