ChemSpider 2D Image | entrectinib | C31H34F2N6O2


  • Molecular FormulaC31H34F2N6O2
  • Average mass560.638 Da
  • Monoisotopic mass560.271118 Da
  • ChemSpider ID24808589

More details:

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

1108743-60-7 [RN]
Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]- [ACD/Index Name]
entrectinib [Spanish] [INN]
entrectinib [French] [INN]
entrectinibum [Latin] [INN]
N-[5-(3,5-Difluorbenzyl)-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamid [German] [ACD/IUPAC Name]
N-[5-(3,5-Difluorobenzyl)-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide [ACD/IUPAC Name]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ALK MedChem Express HY-12678
      ALK Ros1 Trk Receptor MedChem Express HY-12678
      Entrectinib(NMS-E628?RXDX-101) is an orally available ALK inhibitor; exhibits good activity against NPM?ALK with an IC50 value of 55 nM.; IC50 value: 55 nM; Target: ALK inhibitor; In vivo study of NMSE628 showed complete tumor regression in both KARPAS-299 and SR-768 mouse xenograft models. MedChem Express HY-12678
      Protein Tyrosine Kinase/RTK MedChem Express HY-12678
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12678

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.7±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 156.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 45.97
ACD/KOC (pH 5.5): 132.80
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2166.66
ACD/KOC (pH 7.4): 6259.21
Polar Surface Area: 86 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 418.1±3.0 cm3

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