ChemSpider 2D Image | SB-590885 | C27H27N5O2

SB-590885

  • Molecular FormulaC27H27N5O2
  • Average mass453.536 Da
  • Monoisotopic mass453.216461 Da
  • ChemSpider ID26404833

More details:

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

1H-Inden-1-one, 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-, oxime, (1Z)- [ACD/Index Name]
2-(4-{4-[(1Z)-1-(Hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-(4-pyridinyl)-1H-imidazol-2-yl}phenoxy)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(4-{4-[(1Z)-1-(Hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-(4-pyridinyl)-1H-imidazol-2-yl}phenoxy)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(4-{4-[(1Z)-1-(Hydroxyimino)-2,3-dihydro-1H-indén-5-yl]-5-(4-pyridinyl)-1H-imidazol-2-yl}phénoxy)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-(4-{4-[1-(Hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-(4-pyridinyl)-1H-imidazol-2-yl}phenoxy)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(4-{4-[1-(Hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-5-(4-pyridinyl)-1H-imidazol-2-yl}phenoxy)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(4-{4-[1-(Hydroxyimino)-2,3-dihydro-1H-indén-5-yl]-5-(4-pyridinyl)-1H-imidazol-2-yl}phénoxy)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
405554-55-4 [RN]
ISE5ATW631
N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline. Tocris Bioscience 2650

    • Chemical Class:

      A ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by <ital>p</ital>-[2- (dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. ChEBI CHEBI:131880
      A ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamin o)ethoxy]phenyl and pyridin-4-yl groups, respectively. ChEBI CHEBI:131880

    • Bio Activity:

      Enzymes Tocris Bioscience 2650
      Kinases Tocris Bioscience 2650
      Potent B-Raf inhibitor Tocris Bioscience 2650
      Potent B-Raf inhibitor (Kd = 0.3 nM). Selective for B-Raf against 46 other kinases (Ki app values are 0.16 and 1.72 nM for B-Raf and c-Raf respectively). Decreases anchorage-independent growth of mela noma cell lines. Inhibits ERK phosphorylation and proliferation in tumor cells expressing B-RafV600E. Tocris Bioscience 2650
      Potent B-Raf inhibitor (Kd = 0.3 nM). Selective for B-Raf against 46 other kinases (Ki app values are 0.16 and 1.72 nM for B-Raf and c-Raf respectively). Decreases anchorage-independent growth of melanoma cell lines. Inhibits ERK phosphorylation and proliferation in tumor cells expressing B-RafV600E. Tocris Bioscience 2650
      Raf Kinase Tocris Bioscience 2650

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 371.8±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.17
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 35.46
ACD/KOC (pH 7.4): 192.57
Polar Surface Area: 87 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 355.9±7.0 cm3

Click to predict properties on the Chemicalize site


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