ChemSpider 2D Image | PD 173955 | C21H16Cl2N4OS

PD 173955

  • Molecular FormulaC21H16Cl2N4OS
  • Average mass443.349 Da
  • Monoisotopic mass442.042175 Da
  • ChemSpider ID394270

More details:






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

260415-63-2 [RN]
6-(2,6-Dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-(2,6-Dichlorophényl)-8-méthyl-2-{[3-(méthylsulfanyl)phényl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
6-(2,6-Dichlorphenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
PD 173955
PD-173955
Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-8-methyl-2-[[3-(methylthio)phenyl]amino]- [ACD/Index Name]
[260415-63-2] [RN]
10596453 [Beilstein]
6-(2,6-dichlorophenyl)-8-methyl-2-((3-(methylthio)phenyl)amino)pyrido(2,3-d)pyrimidin-7(8h)-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Bcr-Abl inhibitor TargetMol T3063
    • Bio Activity:

      Angiogenesis TargetMol T3063
      Bcr-Abl MedChem Express HY-10395
      Bcr-Abl Src MedChem Express HY-10395
      Bcr-Abl;Src TargetMol T3063
      PD173955 is src family-selective tyrosine kinase inhibitor with IC50 of ~22 nM for Src, Yes and Abl kinase; less potent for FGFR? and no activity on InsR and PKC.; IC50 value: 22 nM; Target: Src kinase inhibitor; in vitro: PD173955 inhibits the growth of MDA-MB-468 and MCF-7 breast cancer cells with IC50s of 500 nM and 1 ?M, respectively, with an accumulation of suspended cells. MedChem Express HY-10395
      Protein Tyrosine Kinase/RTK MedChem Express HY-10395
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10395

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

Density: 1.5±0.1 g/cm3
Boiling Point: 626.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 332.8±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3371.84
ACD/KOC (pH 5.5): 11648.16
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3387.61
ACD/KOC (pH 7.4): 11702.68
Polar Surface Area: 83 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 76.7±5.0 dyne/cm
Molar Volume: 296.8±5.0 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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.008548
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -12.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1480
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6171  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5528
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8103
 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):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  2.55E+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 = 232.0334 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.377E+005
      Log Koc:  5.376 

 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 = 4.064 (BCF = 1.158e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+011  hours   (1.411E+010 days)
    Half-Life from Model Lake : 3.695E+012  hours   (1.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       5.43e-005       0.549        1000       
   Water     1.01            4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  41.1            3.89e+004    0          
     Persistence Time: 1.34e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement