ChemSpider 2D Image | GSK461364 | C27H28F3N5O2S


  • Molecular FormulaC27H28F3N5O2S
  • Average mass543.604 Da
  • Monoisotopic mass543.191589 Da
  • ChemSpider ID13115343
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Thiophenecarboxamide, 5-[6-[(4-methyl-1-piperazinyl)methyl]-1H-benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]- [ACD/Index Name]
5-{6-[(4-Methyl-1-piperazinyl)methyl]-1H-benzimidazol-1-yl}-3-{(1R)-1-[2-(trifluormethyl)phenyl]ethoxy}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-{6-[(4-Methyl-1-piperazinyl)methyl]-1H-benzimidazol-1-yl}-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}-2-thiophenecarboxamide [ACD/IUPAC Name]
5-{6-[(4-Méthyl-1-pipérazinyl)méthyl]-1H-benzimidazol-1-yl}-3-{(1R)-1-[2-(trifluorométhyl)phényl]éthoxy}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
929095-18-1 [RN]

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

  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1688
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1688
      IRRITANT Matrix Scientific 093087
      no pictogram Axon Medchem 1688
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1688
      Warning Axon Medchem 1688
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-50877
      Cell Cycle/DNA Damage; MedChem Express HY-50877
      GSK461364 is a potent small molecule Polo-like kinase 1 (PLK1) inhibitor with a Ki of 2.2 nM. MedChem Express, HY-50877
      GSK461364 is a potent small molecule Polo-like kinase 1 (PLK1) inhibitor with a Ki of 2.2 nM. ;IC50 Value: 2.2 nM(Ki);Target: PLK1;In vitro: GSK461364 is a potent inhibitor of cell proliferation causing 50% growth inhibition (GI50) below 100 nM in most of the cell lines tested with limited toxicity against human nonproliferating cells. Inhibition of cell cycle progression is concentration dependent with initial delay at G2 phase at high GSK461364 concentrations and arrest at M phase at lower concentrations. Currently, GSK461364 is in a dose-escalation first-time-in-human trial. Cell lines with mutations in the TP53 gene tended to be more sensitive to GSK461364, and that inhibiting the p53 response by RNA silencing confers increased sensitivity in some p53 wild-type (WT) cells. Furthermore, these more sensitive cell lines also have increased levels of chromosome instability, a characteristic associated with TP53 mutations. In preclinical testing, GSK461364 shows antiproliferative a MedChem Express HY-50877
      Polo-like Kinase (PLK) MedChem Express HY-50877

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.7±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 140.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 10.03
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 53.21
ACD/KOC (pH 7.4): 455.17
Polar Surface Area: 105 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 388.5±7.0 cm3

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