ChemSpider 2D Image | PLX647 | C21H17F3N4

PLX647

  • Molecular FormulaC21H17F3N4
  • Average mass382.382 Da
  • Monoisotopic mass382.140533 Da
  • ChemSpider ID9720198

More details:

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

2-Pyridinamine, 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
5-({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-N-{[4-(trifluoromethyl)phenyl]methyl}pyridin-2-amine
5-(1H-Pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluormethyl)benzyl]-2-pyridinamin [German] [ACD/IUPAC Name]
5-(1H-Pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]-2-pyridinamine [ACD/IUPAC Name]
5-(1H-Pyrrolo[2,3-b]pyridin-3-ylméthyl)-N-[4-(trifluorométhyl)benzyl]-2-pyridinamine [French] [ACD/IUPAC Name]
5-(1h-Pyrrolo[2,3-B]pyridin-3-Ylmethyl)-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine
5-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}-N-{[4-(trifluoromethyl)phenyl]methyl}pyridin-2-amine
873786-09-5 [RN]
PLX647
[873786-09-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

647 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      FMS inhibitor; c-Kit inhibitor TargetMol T1925

    • Bio Activity:

      c-Fms MedChem Express HY-13838
      c-Fms c-Kit MedChem Express HY-13838
      c-FMS/c-KIT TargetMol T1925
      PLX647 is a highly specific dual FMS/KIT kinase inhibitor with IC50 of 28/16 nM respectively.; IC50 value: 28/16 nM(FMS/KIT) [1]; Target: FMS/KIT dual inhibitor; in vitro: PLX647 was tested against a panel of 400 kinases at a concentration of 1 ?M, 35-fold above its FMS enzymatic IC50 and 60-fold above its KIT enzymatic IC50. MedChem Express HY-13838
      Protein Tyrosine Kinase/RTK MedChem Express HY-13838
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13838
      Tyrosine Kinase/Adaptors TargetMol T1925

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 575.63
ACD/KOC (pH 5.5): 2017.21
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3061.85
ACD/KOC (pH 7.4): 10729.80
Polar Surface Area: 54 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 281.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-010  (Modified Grain method)
    Subcooled liquid VP: 3.31E-008 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):  0.3534
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.969E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -14.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0205
 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):  4.41E-006 Pa (3.31E-008 mm Hg)
  Log Koa (Koawin est  ): 19.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  4.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4559 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.827E+006
      Log Koc:  6.894 

 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 = 2.948 (BCF = 888)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.556E+013  hours   (6.482E+011 days)
    Half-Life from Model Lake : 1.697E+014  hours   (7.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       4.3e-009        1.16         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.86            3.89e+004    0          
     Persistence Time: 8.93e+003 hr

Click to predict properties on the Chemicalize site


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