ChemSpider 2D Image | ZM306416 | C16H13ClFN3O2

ZM306416

  • Molecular FormulaC16H13ClFN3O2
  • Average mass333.745 Da
  • Monoisotopic mass333.068024 Da
  • ChemSpider ID4486168

More details:

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

4-Quinazolinamine, N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy- [ACD/Index Name]
690206-97-4 [RN]
N-(4-Chlor-2-fluorphenyl)-6,7-dimethoxy-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Chloro-2-fluorophenyl)-6,7-dimethoxy-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Chloro-2-fluorophényl)-6,7-diméthoxy-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
ZM 306416
ZM306416
ZM-306416
(4-Chloro-2-fluoro-phenyl)-(6,7-dimethoxy-quinazolin-4-yl)-amine
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      VEGFR inhibitor TargetMol T1754

    • Bio Activity:

      Bcr-Abl MedChem Express HY-13785
      Bcr-Abl Src VEGFR MedChem Express HY-13785
      Protein Tyrosine Kinase/RTK MedChem Express HY-13785
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13785
      Tyrosine Kinase/Adaptors TargetMol T1754
      VEGFR1/Src/Abl TargetMol T1754
      ZM-306416(CB 676475) is a VEGFR inhibitor that inhibits Flk-1 (KDR) (IC50=100 nM) and Flt (IC50 =2 ?M); displays 4-fold selectivity over FGFR-1; inhibitor of c-Abl, Flt-1 and Src.; IC50 Value: 0.67uM(VEGFR); 0.33?0.08uM(Src); 1.3?0.2 ?M(Abl); Target: VEGFR; Src; Abl; in vitro: 306416 was found to be very potent toward the EGFR kinase with an IC50 value lower than 10 nM, reaching our assay detection limit and confirming our result using the EGFRB assay. MedChem Express HY-13785

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.4±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 379.76
ACD/KOC (pH 5.5): 1999.81
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 758.80
ACD/KOC (pH 7.4): 3995.85
Polar Surface Area: 56 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 240.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  5.766
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3737
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0257
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2197
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 14.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1023 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3211
      Log Koc:  3.507 

 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 = 2.121 (BCF = 132.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.367E+009  hours   (2.653E+008 days)
    Half-Life from Model Lake : 6.946E+010  hours   (2.894E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       6.15e-007       1.19         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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