Dabrafenib mesylate - 10mM in DMSO , Serine/threonine-protein kinase B-raf inhibitor, CAS No.1195768-06-9, Serine/threonine-protein kinase B-raf inhibitor

CAS: 1195768-06-9 Cat. No.: D420864 分子式: C₂₃H₂₀F₃N₅O₂S₂.CH₃SO₃H 分子量: 615.66 EC番号: 689-167-4 PubChem CID: 44516822

グレード＆純度 10mM in DMSO

Synonyms

GSK2118436B | GSK-2118436B | GSK-2118436B MESYLATE | GSK2118436B, methane sulfonate salt | Q27145089 | 1195768-06-9 | N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide methanesulfonate | Phenformine

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

仕様

同義語

GSK2118436B | GSK-2118436B | GSK-2118436B MESYLATE | GSK2118436B, methane sulfonate salt | Q27145089 | 1195768-06-9 | N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide methanesulfonate | Phenformine

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Potent and selective Raf kinase inhibitor (IC50values are 0.8, 3.2 and 5.0 nM for B-RafV600E, wild-type B-Raf and c-Raf, respectively). Exhibits selectivity for B-Raf over a panel of 270 other kinases. Arrests cell cycle in the G1phase and inhibits growth

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

アクションタイプ

INHIBITOR

作用メカニズム

Serine/threonine-protein kinase B-raf inhibitor

名前と識別子

パブケム・シド

528764251

カノニカル・スマイル

CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F.CS(=O)(=O)O

IUPAC Name

N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methanesulfonic acid

InChIKey

YKGMKSIHIVVYKY-UHFFFAOYSA-N

INCHI

1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)

異性体SMILES

CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F.CS(=O)(=O)O

PubChem CID

44516822

分子量

615.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds 2,4,5-trisubstituted thiazoles Fluorobenzenes Aminopyrimidines and derivatives Organosulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-thiazole - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Azole - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiazole - Sulfonyl - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Primary amine - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: methanesulfonate salt

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

化学的性質と物理的性質

• 分子量: 615.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 615.089 Da
• Monoisotopic Mass: 615.089 Da
• Topological Polar Surface Area: 210.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 910.000
• 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: 2

XLogP3