ChemSpider 2D Image | 4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide | C30H31F3N4O3

4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide

  • Molecular FormulaC30H31F3N4O3
  • Average mass552.587 Da
  • Monoisotopic mass552.234802 Da
  • ChemSpider ID32490190

More details:

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

1449685-96-4 [RN]
4-[(4-Ethyl-1-piperazinyl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Ethyl-1-piperazinyl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
4-[(4-Éthyl-1-pipérazinyl)méthyl]-N-{4-méthyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phényl}-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
4-[(4-Ethylpiperazin-1-Yl)methyl]-N-{4-Methyl-3-[(2-Oxo-2,3-Dihydro-1h-Indol-5-Yl)oxy]phenyl}-3-(Trifluoromethyl)benzamide
Benzamide, N-[3-[(2,3-dihydro-2-oxo-1H-indol-5-yl)oxy]-4-methylphenyl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)- [ACD/Index Name]
1449685-96-4 (free base)
4-((4-ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-((2-oxoindolin-5-yl)oxy)phenyl)-3-(trifluoromethyl)benzamide
4-((4-Ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-(2-oxoindolin-5-yloxy)phenyl)-3-(trifluoromethyl)benzamide
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the amino group of 5-(5-amino-2-methylphen oxy)-1,3-dihydro-2H-indol-2-one. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 105 nM and 413 nM, respectively. ChEBI CHEBI:189867

    • Bio Activity:

      DDR1/DDR2 Receptor MedChem Express HY-13979
      DDR1-IN-1 is a potent and selective DDR1 receptor tyrosine kinase MedChem Express
      DDR1-IN-1 is a potent and selective DDR1 receptor tyrosine kinase; inhibitor with IC50/EC50 of 105 nM/87 nM; 4-fold less potent for DDR2 (IC50= 413 nM).; IC50 value: 105 nM [1]; Target: DDR1; We confirmed the observed binding to DDR1 using an enzymatic kinase assay employing the Lanthascreen technology. MedChem Express HY-13979
      DDR1-IN-1 is a potent and selective DDR1 receptor tyrosine kinase;Inhibitor with IC50/EC50 of 105 nM/87 nM; 4-fold less potent for DDR2 (IC50= 413 nM).;IC50 value: 105 nM [1];Target: DDR1We confirmed the observed binding to DDR1 using an enzymatic kinase assay employing the Lanthascreen technology. In this assay DDR1-IN-1 exhibits an IC50 of 105 nM against DDR1 and 413 nM against DDR2. DDR1-IN-1 and DDR1-IN-2 inhibited basal DDR1 autophosphorylation with an EC50 of 86 nM and 9 nM, respectively. Both DDR1-IN-1 and DDR1-IN-2 demonstrated weaker inhibition of DDR1 autophosphorylation in the absence of collagen stimulation. MedChem Express HY-13979
      Protein Tyrosine Kinase/RTK MedChem Express HY-13979
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13979

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 145.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 9.42
ACD/KOC (pH 5.5): 41.63
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 454.04
ACD/KOC (pH 7.4): 2005.76
Polar Surface Area: 74 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 425.3±3.0 cm3

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