ChemSpider 2D Image | PFI-3 | C19H19N3O2

PFI-3

  • Molecular FormulaC19H19N3O2
  • Average mass321.373 Da
  • Monoisotopic mass321.147736 Da
  • ChemSpider ID30646762
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2E)-1-(2-Hydroxyphenyl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2-Hydroxyphenyl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2-Hydroxyphényl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-propén-1-one [French] [ACD/IUPAC Name]
(E)-1-(2-hydroxyphenyl)-3-((1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one
2-Propen-1-one, 1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(2-pyridinyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-, (2E)- [ACD/Index Name]
PFI-3
(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-2-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-5-yl]prop-2-en-1-one
[1819363-80-8]
1819363-80-8 [RN]
compound 16 [PMID: 27115555]
More...

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

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

      This probe is supplied in conjunction with the Structural Genomics Consortium. For further characterization details, please visit the PFI 3 probe summary on the SGC website. Tocris Bioscience 5072
    • Bio Activity:

      Bromodomains Tocris Bioscience 5072
      Cell Biology Tocris Bioscience 5072
      Epigenetics Tocris Bioscience 5072
      Others MedChem Express HY-12409
      PFI-3 is a potent and selective polybromo 1 and SMARCA4 inhibitor (Kd values are 48 and 89 nM respectively). MedChem Express
      PFI-3 is a potent and selective polybromo 1 and SMARCA4 inhibitor (Kd values are 48 and 89 nM respectively).; IC50 value: 48 nM/89 nM(PBRM1/SMARCA4) ; Target: PBRM1/SMARCA4 inhibitor; PFI-3 also inhibits SMARCA2. MedChem Express HY-12409
      Potent and selective polybromo 1 and SMARCA4 inhibitor (Kd values are 48 and 89 nM respectively). Also inhibits SMARCA2. Displays 30-fold selectivity over other sub-family branches. Accelerates FRAP r ecovery in cells at a concentration of 1 ?M. Tocris Bioscience 5072
      Potent and selective polybromo 1 and SMARCA4 inhibitor (Kd values are 48 and 89 nM respectively). Also inhibits SMARCA2. Displays 30-fold selectivity over other sub-family branches. Accelerates FRAP recovery in cells at a concentration of 1 ?M. Tocris Bioscience 5072
      Potent and selective polybromo 1 and SMARCA4 inhibitor (Kd values are 48 and 89 nM respectively). Also inhibits SMARCA2. Displays 30-fold selectivity over other sub-family branches. Accelerates FRAP recovery in cells at a concentration of 1 muM. Tocris Bioscience 5072
      Potent and selective SMARCA2/4 and polybromo 1 inhibitor Tocris Bioscience 5072

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 273.4±30.1 °C
Index of Refraction: 1.712
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 16.92
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 37.31
ACD/KOC (pH 7.4): 351.29
Polar Surface Area: 57 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 238.5±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement