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

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

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

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

Targets

TYK2

Specifiche

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

3.699

Conteggio HBD

3

Legame rotabile

4

Nomi e identificatori

Sorrisi canonici

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)

Isomeri SMILES

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

PubChem CID

57519505

Peso molecolare

389.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 78
• DMSO (mM) Solubilità massima: 200.390504573014
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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