ChemSpider 2D Image | Ki8751 | C24H18F3N3O4

Ki8751

  • Molecular FormulaC24H18F3N3O4
  • Average mass469.413 Da
  • Monoisotopic mass469.124939 Da
  • ChemSpider ID9492314

More details:

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

1-(2,4-difluorophenyl)-3-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl]urea
1-(2,4-Difluorophényl)-3-{4-[(6,7-diméthoxy-4-quinoléinyl)oxy]-2-fluorophényl}urée [French] [ACD/IUPAC Name]
1-(2,4-Difluorophenyl)-3-{4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl}urea [ACD/IUPAC Name]
1-(2,4-Difluorophenyl)-3-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-2-fluorophenyl}urea
1-(2,4-Difluorphenyl)-3-{4-[(6,7-dimethoxy-4-chinolinyl)oxy]-2-fluorphenyl}harnstoff [German] [ACD/IUPAC Name]
228559-41-9 [RN]
Ki8751
N-(2,4-difluorophenyl)-N'-(4-((6,7-dimethoxy-4-quinolyl)oxy)-2-fluorophenyl)urea
Urea, N-(2,4-difluorophenyl)-N'-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl]- [ACD/Index Name]
[228559-41-9] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      VEGFR inhibitor TargetMol T2446

    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 2542
      Ki8751 is a potent and selective inhibitor of VEGFR2 with IC50 of 0.9 nM, >40-fold selective for VEGFR2 than c-Kit, PDGFR? and FGFR-2, little activity to EGFR, HGFR and InsR.; IC50 value: 0.9 nM [1]; Target: VEGFR2; in vitro: Ki8751 potently and selectively inhibits VEGFR2 with IC50 of 0.9 nM. MedChem Express HY-12038
      Potent, selective inhibitor of VEGFR-2 tyrosine kinase (IC50 = 0.9 nM). Displays some inhibitory activity towards c-Kit, PDGFR? and FGFR-2 (IC50 values range from 40 to 170 nM) but is highly selective over other receptor tyrosine kinases (IC50 > 10000 nM for FGFR-2, EGFR and HGFR). Inhibits VEGF-stimulated proliferation of human umbilical vein endothelial cells (HUVEC) and inhibits tumor growth in vivo; antiangiogenic. Tocris Bioscience 2542
      Potent, selective inhibitor of VEGFR-2 tyrosine kinase (IC50 = 0.9 nM). Displays some inhibitory activity towards c-Kit, PDGFR? and FGFR-2 (IC50 values range from 40 to 170 nM) but is highly selective over other receptor tyrosine kinases (IC50 > 10000 nM for FGFR-2, EGFR and HGFR). Inhibits VEGF-stimulated proliferation of human umbilical vein endothelial cells (HUVEC) and inhibits tumor growth in vivo; antiangiogenic. Tocris Bioscience 2542
      Potent, selective inhibitor of VEGFR-2 tyrosine kinase (IC50 = 0.9 nM). Displays some inhibitory activity towards c-Kit, PDGFRalpha and FGFR-2 (IC50 values range from 40 to 170 nM) but is highly selective over other receptor tyrosine kinases (IC50 > 10000 nM for FGFR-2, EGFR and HGFR). Inhibits VEGF-stimulated proliferation of human umbilical vein endothelial cells (HUVEC) and inhibits tumor growth in vivo; antiangiogenic. Tocris Bioscience 2542
      Potent, selective VEGFR-2 inhibitor Tocris Bioscience 2542
      Protein Tyrosine Kinase/RTK MedChem Express HY-12038
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12038
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 2542
      Tyrosine Kinase/Adaptors TargetMol T2446
      VEGFR Tocris Bioscience 2542
      VEGFR MedChem Express HY-12038
      VEGFR2;c-Kit;PDGFR??; FGFR2;EGFR/HGFR TargetMol T2446

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.4±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1010.66
ACD/KOC (pH 5.5): 3989.36
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2084.95
ACD/KOC (pH 7.4): 8229.95
Polar Surface Area: 82 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 328.4±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-010 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):  0.02637
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -16.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5102
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2567
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 21.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  9.12E+008 
   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 = 156.3079 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.203E+006
      Log Koc:  6.343 

 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 = 3.474 (BCF = 2977)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.332E+014  hours   (3.055E+013 days)
    Half-Life from Model Lake : 7.999E+015  hours   (3.333E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       2.55e-008       1.64         1000       
   Water     2.12            4.32e+003    1000       
   Soil      72.9            8.64e+003    1000       
   Sediment  25              3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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