PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | DECERNOTINIB | C18H19F3N6O

DECERNOTINIB

  • Molecular FormulaC18H19F3N6O
  • Average mass392.378 Da
  • Monoisotopic mass392.157257 Da
  • ChemSpider ID30843790
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

944842-54-0 [RN]
9668
adelatinib
Butanamide, 2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyrimidinyl]amino]-N-(2,2,2-trifluoroethyl)-, (2R)- [ACD/Index Name]
DECERNOTINIB [USAN]
MZK2GP0RHK
N2-[2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)-4-pyrimidinyl]-N-(2,2,2-trifluorethyl)-D-isovalinamid [German] [ACD/IUPAC Name]
N2-[2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)-4-pyrimidinyl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide [ACD/IUPAC Name]
N2-[2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)-4-pyrimidinyl]-N-(2,2,2-trifluoroéthyl)-D-isovalinamide [French] [ACD/IUPAC Name]
VRT-831509
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Decernotinib(VX-509; VRT-831509) is a potent and selective Janus kinase 3 (JAK3) inhibitor with Ki of 2.5 nM; IC50 is 50-170 nM in cellular assays. MedChem Express
      Decernotinib(VX-509; VRT-831509) is a potent and selective Janus kinase 3 (JAK3) inhibitor with Ki of 2.5 nM; IC50 is 50-170 nM in cellular assays.; IC50 value: 2.5 nM(Ki) [1]; Target: JAK3; in vitro: VX-509 potently inhibits JAK3 in enzyme assays (Ki =2.5 nM + 0.7 nM) and cellular assays dependent on JAK3 activity (IC50 range, 50-170 nM), with limited or no measurable potency against other JAK isotypes or non-JAK kinases [1].; in vivo: VX-509 also showed activity in two animal models of aberrant immune function. MedChem Express HY-12469
      Decernotinib(VX-509; VRT-831509) is a potent and selective Janus kinase 3 (JAK3) inhibitor with Ki of 2.5 nM; IC50 is 50-170 nM in cellular assays.;IC50 value: 2.5 nM(Ki) [1];Target: JAK3;In vitro: VX-509 potently inhibits JAK3 in enzyme assays (Ki =2.5 nM + 0.7 nM) and cellular assays dependent on JAK3 activity (IC50 range, 50-170 nM), with limited or no measurable potency against other JAK isotypes or non-JAK kinases [1].;In vivo: VX-509 also showed activity in two animal models of aberrant immune function. VX-509 treatment resulted in dose-dependent reduction in ankle swelling and paw weight and improved paw histopathology scores in the rat collagen-induced arthritis (CIA) model. In a mouse model of oxazolone-induced delayed-type hypersensitivity (DTH), VX-509 reduced the T-cell-mediated inflammatory response in skin [1]. MedChem Express HY-12469
      JAK MedChem Express HY-12469
      JAK/STAT Signaling MedChem Express HY-12469
      JAK/STAT Signaling; MedChem Express HY-12469

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.6±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 38.77
ACD/KOC (pH 5.5): 449.53
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.67
ACD/KOC (pH 7.4): 552.72
Polar Surface Area: 96 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 287.7±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement