ChemSpider 2D Image | PF-3644022 | C21H18N4OS

PF-3644022

  • Molecular FormulaC21H18N4OS
  • Average mass374.459 Da
  • Monoisotopic mass374.120117 Da
  • ChemSpider ID25058556
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(10R)-10-Methyl-3-(6-methyl-3-pyridinyl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]chinolin-8-on [German] [ACD/IUPAC Name]
(10R)-10-Méthyl-3-(6-méthyl-3-pyridinyl)-9,10,11,12-tétrahydro-8H-[1,4]diazépino[5',6':4,5]thiéno[3,2-f]quinoléin-8-one [French] [ACD/IUPAC Name]
(10R)-10-Methyl-3-(6-methyl-3-pyridinyl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one [ACD/IUPAC Name]
8H-[1,4]Diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 9,10,11,12-tetrahydro-10-methyl-3-(6-methyl-3-pyridinyl)-, (10R)- [ACD/Index Name]
PF-3644022
(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0²,⁷.0¹²,¹⁸]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
[1276121-88-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4279
    • Bio Activity:

      Enzymes Tocris Bioscience 4279
      Kinases Tocris Bioscience 4279
      MK2 Tocris Bioscience 4279
      Potent MK2 inhibitor Tocris Bioscience 4279
      Potent, ATP-competitive inhibitor of mitogen-activated protein kinase (MAPK)-activated protein kinase-2 (MK2) (IC50 = 5.2 nM; Ki = 3 nM). Inhibits tumor necrosis factor ? (TNF?) production in U937 mon ocytic cells and peripheral blood mononuclear cells (PBMCs) (IC50 = 160 nM); exhibits oral efficacy in acute and chronic inflammatory models. Tocris Bioscience 4279
      Potent, ATP-competitive inhibitor of mitogen-activated protein kinase (MAPK)-activated protein kinase-2 (MK2) (IC50 = 5.2 nM; Ki = 3 nM). Inhibits tumor necrosis factor ? (TNF?) production in U937 monocytic cells and peripheral blood mononuclear cells (PBMCs) (IC50 = 160 nM); exhibits oral efficacy in acute and chronic inflammatory models. Tocris Bioscience 4279
      Potent, ATP-competitive inhibitor of mitogen-activated protein kinase (MAPK)-activated protein kinase-2 (MK2) (IC50 = 5.2 nM; Ki = 3 nM). Inhibits tumor necrosis factor alpha (TNFalpha) production in U937 monocytic cells and peripheral blood mononuclear cells (PBMCs) (IC50 = 160 nM); exhibits oral efficacy in acute and chronic inflammatory models. Tocris Bioscience 4279

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.2±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.68
ACD/KOC (pH 5.5): 1495.92
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.10
ACD/KOC (pH 7.4): 1522.42
Polar Surface Area: 95 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 288.3±3.0 cm3

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