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]
(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
(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
1819363-80-8 [RN]
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] [RN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-12409
      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 5072
      Soluble to 100 mM in DMSO and to 100 mM in ethanol MedChem Express HY-12409
      Soluble to 100 mM in DMSO and to 5 mM in ethanol with gentle warming Tocris Bioscience 5072
  • 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

    • Chemical Class:

      An azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It i s a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. ChEBI CHEBI:149519

    • 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, version: 14.00

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


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