RO495 - ≥98% , CAS No.1258296-60-4

CAS: 1258296-60-4 Cat. No.: R412354 分子式: C₁₇H₁₄Cl₂N₆O 分子量: 389.24 PubChem CID: 57519505

グレード＆純度 ≥98%

Synonyms

Benzamid | N-[2-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-pyridinyl]-2,6-dichloro-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

RO495 is an effective non receptor tyrosine protein kinase 2 inhibitor.

Information

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

Targets

TYK2

Explanation

RO495, a potent inhibitor of TYK2, inhibits TYK2 with IC50 of 1.5nM as tested in cell-based pharmacological assays；

仕様

同義語

Benzamid | N-[2-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-pyridinyl]-2,6-dichloro-

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

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。

純度

≥98%

製品の性質

ALogP

3.699

HBD数

3

回転可能な結合

4

名前と識別子

パブケム・シド

528766903

カノニカル・スマイル

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)

異性体SMILES

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

PubChem CID

57519505

分子量

389.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 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
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 78 mg/mL (200.39 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 78
• DMSO（mM） 最大溶解度: 200.390504573014
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 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