ChemSpider 2D Image | 2-({5-[3-(Dimethylamino)propyl]-2-methyl-3-pyridinyl}amino)-9-(trifluoromethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione | C24H25F3N6S

2-({5-[3-(Dimethylamino)propyl]-2-methyl-3-pyridinyl}amino)-9-(trifluoromethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione

  • Molecular FormulaC24H25F3N6S
  • Average mass486.556 Da
  • Monoisotopic mass486.181335 Da
  • ChemSpider ID28490558

More details:

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

1228960-69-7 [RN]
2-({5-[3-(Dimethylamino)propyl]-2-methyl-3-pyridinyl}amino)-9-(trifluormethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-thion [German] [ACD/IUPAC Name]
2-({5-[3-(Dimethylamino)propyl]-2-methyl-3-pyridinyl}amino)-9-(trifluoromethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione [ACD/IUPAC Name]
2-({5-[3-(Diméthylamino)propyl]-2-méthyl-3-pyridinyl}amino)-9-(trifluorométhyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazépine-6-thione [French] [ACD/IUPAC Name]
6H-Pyrimido[5,4-d][1]benzazepine-6-thione, 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydro-9-(trifluoromethyl)- [ACD/Index Name]
[1228960-69-7] [RN]
2-((5-(3-(dimethylamino)propyl)-2-methylpyridin-3-yl)amino)-9-(trifluoromethyl)-5,7-dihydro-6H-benzo[b]pyrimido[4,5-d]azepine-6-thione
2-((5-(3-(Dimethylamino)propyl)-2-methylpyridin-3-yl)amino)-9-(trifluoromethyl)-5H-benzo[b]pyrimido[4,5-d]azepine-6(7H)-thione
2-({5-[3-(Dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-9-(trifluoromethyl)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione
2-(5-(3-(dimethylamino)propyl)-2-methylpyridin-3-ylamino)-9-(trifluoromethyl)-5H-benzo[b]pyrimido[4,5-d]azepine-6(7H)-thione
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PLK inhibitor TargetMol T2704

    • Bio Activity:

      Cell Cycle/Checkpoint TargetMol T2704
      Cell Cycle/DNA Damage MedChem Express HY-15155
      Cell Cycle/DNA Damage; MedChem Express HY-15155
      MLN0905 is a small-molecule and potent inhibitor of PLK1 with IC50 of 2 nM. MedChem Express
      MLN0905 is a small-molecule and potent inhibitor of PLK1 with IC50 of 2 nM.; IC50 Value: 2 nM; Target: PLK1; in vitro: MLN0905 is a potent inhibitor of PLK1 with IC50 of 2 nM. MedChem Express HY-15155
      MLN0905 is a small-molecule and potent inhibitor of PLK1 with IC50 of 2 nM.;IC50 Value: 2 nM;Target: PLK1;In vitro: MLN0905 is a potent inhibitor of PLK1 with IC50 of 2 nM. MLN0905 inhibits cell mitosis with EC50 of 9 nM. MLN0905 inhibits Cdc25C-T96 phosphorylation, a direct readout of PLK1 inhibition with EC50 of 29 nM. MLN0905 inhibits HT-29 viability with LD50 of 22 nM. MLN0905 possesses reasonable selectivity against a panel of 359 kinases. MLN0905 inhibits a panel of lymphoma cells viability with IC50 of 3 ? 24 nM.;In vivo: MLN0905 induces antitumor responses in human models of diffuse large B-cell lymphoma. PLK1 inhibition leads to pharmacodynamic pHisH3 modulation and significant antitumor activity in multiple DLBCL models. MLN0905 modulates the pharmacodynamic biomarker phosphorylated histone H3 (pHisH3) in tumor tissue. MLN0905 shows antitumor efficacy in treatment with OCI LY-19-Luc xenografts bearing scid mice for 21 days. The T/C of 6.25 mg/Kg daily group is 0.15. MedChem Express HY-15155
      PLK1 TargetMol T2704
      Polo-like Kinase (PLK) MedChem Express HY-15155

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.4±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 5.65
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 10.81
ACD/KOC (pH 7.4): 45.00
Polar Surface Area: 98 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 354.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement