ChemSpider 2D Image | PF-228 | C22H20F3N5O3S

PF-228

  • Molecular FormulaC22H20F3N5O3S
  • Average mass491.486 Da
  • Monoisotopic mass491.123901 Da
  • ChemSpider ID9787637

More details:

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

2(1H)-Quinolinone, 3,4-dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]- [ACD/Index Name]
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone
6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one
6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-1,2,3,4-tetrahydroquinolin-2-one
6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one
6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-3,4-dihydro-1H-quinolin-2-one
6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one
6-{[4-{[3-(Methylsulfonyl)benzyl]amino}-5-(trifluormethyl)-2-pyrimidinyl]amino}-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-{[4-{[3-(Méthylsulfonyl)benzyl]amino}-5-(trifluorométhyl)-2-pyrimidinyl]amino}-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-{[4-{[3-(Methylsulfonyl)benzyl]amino}-5-(trifluoromethyl)-2-pyrimidinyl]amino}-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
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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 3239

    • Target Organs:

      FAK inhibitor TargetMol T2001

    • Bio Activity:

      Angiogenesis TargetMol T2001
      Enzymes Tocris Bioscience 3239
      FAK MedChem Express HY-10461
      FAK TargetMol T2001
      Focal Adhesion Kinase Tocris Bioscience 3239
      Kinases Tocris Bioscience 3239
      PF-573228 is a potent and selective FAK inhibitor with IC50 of 4 nM for inhibiton of purified recombinant catalytic fragment of FAK; inhibits FAK phosphorylation on Tyr(397) with an IC(50) of 30-100 n M. MedChem Express http://www.medchemexpress.com/Daclatasvir-dihydrochloride.html
      PF-573228 is a potent and selective FAK inhibitor with IC50 of 4 nM for inhibiton of purified recombinant catalytic fragment of FAK; inhibits FAK phosphorylation on Tyr(397) with an IC(50) of 30-100 nM. MedChem Express HY-10461
      PF-573228 is a potent and selective FAK inhibitor with IC50 of 4 nM for inhibiton of purified recombinant catalytic fragment of FAK; inhibits FAK phosphorylation on Tyr(397) with an IC(50) of 30-100 nM. ;IC50 value: 4 nM [1];Target: FAK;In vitro: inhibited purified recombinant catalytic fragment of FAK with an IC(50) of 4 nM. In cultured cells, PF-573,228 inhibited FAK phosphorylation on Tyr(397) with an IC(50) of 30-100 nM. Treatment of cells with concentrations of PF-573,228 that significantly decreased FAK Tyr(397) phosphorylation failed to inhibit cell growth or induce apoptosis [1]. Treatment with either FAK Inhibitor 14 or PF-573,228 resulted in reduced HUVEC viability, migration and tube formation in response to vascular endothelial growth factor (VEGF). Furthermore, we found that PF-573,228 had the added ability to induce apoptosis of endothelial cells within 36 h post-drug administration even in the continued presence of VEGF stimulation [2]. In whole-cell experiments, PF5 MedChem Express HY-10461
      Potent and selective FAK inhibitor Tocris Bioscience 3239
      Potent and selective inhibitor of focal adhesion kinase (FAK) (IC50 = 4 nM). Displays 50 - 250-fold selectivity for FAK over other protein kinases. Blocks serum and fibronectin-directed migration and decreases focal adhesion turnover in vitro. Tocris Bioscience 3239
      Potent and selective inhibitor of focal adhesion kinase (FAK) (IC50 = 4 nM). Displays 50 - 250-fold selectivity for FAK over other protein kinases. Blocks serum and fibronectin-directed migration and decreases focal adhesion turnover in vitro. Tocris Bioscience 3239
      Protein Tyrosine Kinase/RTK MedChem Express HY-10461
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10461

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.49
ACD/KOC (pH 5.5): 710.10
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.86
ACD/KOC (pH 7.4): 734.61
Polar Surface Area: 121 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 336.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.61
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.689 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -16.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3121
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 17.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4305 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.686E+004
      Log Koc:  4.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.357 (BCF = 2.275)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.903E+015  hours   (7.93E+013 days)
    Half-Life from Model Lake : 2.076E+016  hours   (8.651E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.27e-006       1.57         1000       
   Water     40.5            4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 1.93e+003 hr

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