ChemSpider 2D Image | Dabrafenib | C23H20F3N5O2S2

Dabrafenib

  • Molecular FormulaC23H20F3N5O2S2
  • Average mass519.562 Da
  • Monoisotopic mass519.101074 Da
  • ChemSpider ID25948204

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1195765-45-7 [RN]
9458
Benzenesulfonamide, N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro- [ACD/Index Name]
Dabrafenib [Spanish] [INN]
Dabrafénib [French] [INN]
Dabrafenibum [Latin] [INN]
N-[3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(2-methyl-2-propanyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide [ACD/IUPAC Name]
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(2-méthyl-2-propanyl)-1,3-thiazol-4-yl]-2-fluorophényl}-2,6-difluorobenzènesulfonamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GSK2118436A [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43152]
    • Safety:

      20/21/22 Novochemy [NC-43152]
      20/21/36/37/39 Novochemy [NC-43152]
      GHS07; GHS09 Novochemy [NC-43152]
      H332; H403 Novochemy [NC-43152]
      L01XE23 Wikidata Q3011604
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43152]
      Warning Novochemy [NC-43152]
      Xn Novochemy [NC-43152]
    • Target Organs:

      Raf inhibitor TargetMol T1903
    • Chemical Class:

      An organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. ChEBI CHEBI:75045
    • Bio Activity:

      B-raf, C-raf TargetMol T1903
      Dabrafenib (GSK2118436) is a mutant BRAFV600 specific inhibitor with IC50 of 0.8 nM, with 4- and 6-fold less potency against B-Raf(wt) and c-Raf, respectively. MedChem Express
      Dabrafenib (GSK2118436) is a mutant BRAFV600 specific inhibitor with IC50 of 0.8 nM, with 4- and 6-fold less potency against B-Raf(wt) and c-Raf, respectively.; IC50 value: 0.8 nM (BRAFV600) [1]; Target: BRAFV600; in vitro: Dabrafenib is selective for Raf kinase, with 400 fold selectivity towards B-Raf over 91% of the other kinases tested. MedChem Express HY-14660
      Dabrafenib (GSK2118436) is a mutant BRAFV600 specific inhibitor with IC50 of 0.8 nM, with 4- and 6-fold less potency against B-Raf(wt) and c-Raf, respectively.;IC50 value: 0.8 nM (BRAFV600) [1];Target: BRAFV600;In vitro: Dabrafenib is selective for Raf kinase, with 400 fold selectivity towards B-Raf over 91% of the other kinases tested. Dabrafenib inhibits B-RafV600E kinase, leading to decreased ERK phosphorylation and inhibition of cell proliferationby an initial arrest in the G1 phase of the cell cycle in cancer cells that specifically encode the mutation for B-RafV600E.;In vivo: Dabrafenib (orally administrated) inhibits the growth of B-RafV600E mutant melanoma (A375P) and colon cancer (Colo205) human tumor xenografts, growing subcutaneously in immuno-compromised mice. MedChem Express HY-14660
      MAPK MedChem Express HY-14660
      MAPK Signaling TargetMol T1903
      MAPK; MedChem Express HY-14660
      Raf MedChem Express HY-14660

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 653.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.2±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 444.83
ACD/KOC (pH 5.5): 2667.99
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 61.96
ACD/KOC (pH 7.4): 371.64
Polar Surface Area: 147 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 359.9±3.0 cm3

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