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ChemSpider 2D Image | Toceranib | C22H25FN4O2

Toceranib

  • Molecular FormulaC22H25FN4O2
  • Average mass396.458 Da
  • Monoisotopic mass396.196167 Da
  • ChemSpider ID4486268
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1H-Pyrrole-3-carboxamide, 5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
356068-94-5 [RN]
5-[(Z)-(5-Fluor-2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrol-3-carboxamid [German] [ACD/IUPAC Name]
5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrrole-3-carboxamide [ACD/IUPAC Name]
5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-2,4-diméthyl-N-[2-(1-pyrrolidinyl)éthyl]-1H-pyrrole-3-carboxamide [French] [ACD/IUPAC Name]
59L7Y0530C
9069
toceranib [Spanish] [INN]
tocéranib [French] [INN]
More...

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

PHA-291639 [DBID]
CCRIS 4693 [DBID]
SU-11654 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      NULL Abblis Chemicals AB2000767
      Sold for research purposes under agreement from Pfizer. Tocris Bioscience 3909
    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 3909
      PDGFR Tocris Bioscience 3909
      PDGFR MedChem Express HY-10330
      PDGFR VEGFR MedChem Express HY-10330
      Potent ATP-competitive PDGFR and VEGFR inhibitor (Ki = 5 and 6 nM, respectively); inhibits phosphorylation of c-Kit and suppresses the growth of mast cell lines expressing mutant Kit, inducing cell cy cle arrest and apoptosis. Also inhibits FGFR1 (Ki = 0.5 ?M). Effective in vivo. Tocris Bioscience 3909
      Potent ATP-competitive PDGFR and VEGFR inhibitor (Ki = 5 and 6 nM, respectively); inhibits phosphorylation of c-Kit and suppresses the growth of mast cell lines expressing mutant Kit, inducing cell cycle arrest and apoptosis. Also inhibits FGFR1 (Ki = 0.5 ?M). Effective in vivo. Tocris Bioscience 3909
      Potent ATP-competitive PDGFR and VEGFR inhibitor (Ki = 5 and 6 nM, respectively); inhibits phosphorylation of c-Kit and suppresses the growth of mast cell lines expressing mutant Kit, inducing cell cycle arrest and apoptosis. Also inhibits FGFR1 (Ki = 0.5 muM). Effective in vivo. Tocris Bioscience 3909
      Potent PDGFR and VEGFR inhibitor Tocris Bioscience 3909
      Protein Tyrosine Kinase/RTK MedChem Express HY-10330
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10330
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 3909
      Toceranib(SU 11654; PHA 291639) is a kinase inhibitor with both antitumor and antiangiogenic activity through inhibition of KIT, vascular endothelial growth factor receptor 2, and PDGFR?.; IC50 value:; Target: Kit; PDGFR?; VEGFR2; MedChem Express HY-10330

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.8±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.06
Polar Surface Area: 77 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 306.6±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-015  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  23.01
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2511.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -16.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.8446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   3.2615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0039
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8402
 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):  5.79E-010 Pa (4.34E-012 mm Hg)
  Log Koa (Koawin est  ): 18.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+003 
       Octanol/air (Koa) model:  1.67E+006 
   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 = 373.7336 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.606 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.044001 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.738 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.527E+005
      Log Koc:  5.184 

 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 = 1.235 (BCF = 17.17)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+015  hours   (4.187E+013 days)
    Half-Life from Model Lake : 1.096E+016  hours   (4.568E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       2.75e-006       0.549        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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