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

(2R)-2-methyl-2-[(2-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
944842-54-0 [RN]
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...

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

9668 [DBID]
  • 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, version: 14.00

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


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