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ChemSpider 2D Image | 4-Methyl-N-{4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl}-3-(1H-pyrazolo[3,4-b]pyridin-5-ylethynyl)benzamide | C29H27F3N6O


  • Molecular FormulaC29H27F3N6O
  • Average mass532.560 Da
  • Monoisotopic mass532.219849 Da
  • ChemSpider ID29395146

More details:

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

4-Methyl-N-{4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluormethyl)phenyl}-3-(1H-pyrazolo[3,4-b]pyridin-5-ylethinyl)benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-{4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl}-3-(1H-pyrazolo[3,4-b]pyridin-5-ylethynyl)benzamide [ACD/IUPAC Name]
4-Méthyl-N-{4-[(4-méthyl-1-pipérazinyl)méthyl]-3-(trifluorométhyl)phényl}-3-(1H-pyrazolo[3,4-b]pyridin-5-yléthynyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-[4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]- [ACD/Index Name]
1257628-77-5 [RN]
1421783-64-3 [RN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Bcr-Abl inhibitor TargetMol T3071
    • Bio Activity:

      Abl TargetMol T3071
      Angiogenesis TargetMol T3071
      Bcr-Abl MedChem Express HY-15666
      GZD824 is a novel orally bioavailable Bcr-Abl inhibitor for Bcr-Abl(WT) and Bcr-Abl(T315I) with IC50 of 0.34 nM and 0.68 nM, respectively. MedChem Express
      GZD824 is a novel orally bioavailable Bcr-Abl inhibitor for Bcr-Abl(WT) and Bcr-Abl(T315I) with IC50 of 0.34 nM and 0.68 nM, respectively. ;IC50 Value: 0.34/0.68 nM(Bce-Abl wt/T315I) [1];Target: Bcr-Abl ;In vitro: GZD824 potently suppressed proliferation of Bcr-Abl-positive K562 and Ku812 human CML cells with IC(50) values of 0.2 and 0.13 nM, respectively. It also displayed good oral bioavailability (48.7%), a reasonable half-life (10.6 h), and promising in vivo antitumor efficacy.;In vivo: GZD824 induced tumor regression in mouse xenograft tumor models driven by Bcr-Abl(WT) or the mutants and significantly improved the survival of mice bearing an allograft leukemia model with Ba/F3 cells harboring Bcr-Abl(T315I) [1]. Clinical trial: GZD824 is on the way of unknown clinical status. MedChem Express HY-15666
      Protein Tyrosine Kinase/RTK; MedChem Express HY-15666

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 7.35
ACD/KOC (pH 5.5): 37.87
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 319.05
ACD/KOC (pH 7.4): 1644.05
Polar Surface Area: 77 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 381.7±5.0 cm3

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