ChemSpider 2D Image | PD180970 | C21H15Cl2FN4O

PD180970

  • Molecular FormulaC21H15Cl2FN4O
  • Average mass429.274 Da
  • Monoisotopic mass428.060699 Da
  • ChemSpider ID4470634

More details:

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

287204-45-9 [RN]
6-(2,6-Dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-(2,6-Dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7(8H)-one
6-(2,6-Dichlorophényl)-2-[(4-fluoro-3-méthylphényl)amino]-8-méthylpyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
6-(2,6-Dichlorphenyl)-2-[(4-fluor-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
MFCD10565929 [MDL number]
PD 180970
PD180970
PD-180970
PF-1515965
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TSO2IAD7WJ [DBID]
CCRIS 4693 [DBID]
UNII:TSO2IAD7WJ [DBID]
UNII-TSO2IAD7WJ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4965

    • Bio Activity:

      Abl Kinase Tocris Bioscience 4965
      ATP-competitive inhibitor of p210bcr/abl tyrosine kinase; selectively induces apoptosis in chronic myeloid leukemia (CML) K562 cells. Inhibits in vivo tyrosine phosphorylation of Gab2, CrkL and p210bc r/abl (IC50 values are 80, 80 and 170 nM respectively). Potently inhibits p210bcr/abl autophosphorylation in vitro (IC50 = 5 nM). Also potently inhibits c-Src and KIT (IC50 values are 0.8 and 50 nM, r espectively). Tocris Bioscience 4965
      ATP-competitive inhibitor of p210bcr/abl tyrosine kinase; selectively induces apoptosis in chronic myeloid leukemia (CML) K562 cells. Inhibits in vivo tyrosine phosphorylation of Gab2, CrkL and p210bcr/abl (IC50 values are 80, 80 and 170 nM respectively). Potently inhibits p210bcr/abl autophosphorylation in vitro (IC50 = 5 nM). Also potently inhibits c-Src and KIT (IC50 values are 0.8 and 50 nM, respectively). Tocris Bioscience 4965
      Enzymes Tocris Bioscience 4965
      Kinases Tocris Bioscience 4965
      p210Bcr/Abl kinase inhibitor; also inhibits c-Src and KIT Tocris Bioscience 4965

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.0±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4428.85
ACD/KOC (pH 5.5): 14157.94
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4450.45
ACD/KOC (pH 7.4): 14226.99
Polar Surface Area: 58 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 296.2±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-012  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  0.007849
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -11.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6006
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0070
 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):  1.17E-007 Pa (8.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  7.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3408 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.034E+005
      Log Koc:  5.308 

 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 = 4.177 (BCF = 1.502e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.535E+009  hours   (3.139E+008 days)
    Half-Life from Model Lake :  8.22E+010  hours   (3.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.000237        0.647        1000       
   Water     0.923           4.32e+003    1000       
   Soil      55.8            8.64e+003    1000       
   Sediment  43.3            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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