ChemSpider 2D Image | N-(3-Bromophenyl)-6,7-dimethoxy-N-methyl-4-quinazolinamine | C17H16BrN3O2

N-(3-Bromophenyl)-6,7-dimethoxy-N-methyl-4-quinazolinamine

  • Molecular FormulaC17H16BrN3O2
  • Average mass374.232 Da
  • Monoisotopic mass373.042572 Da
  • ChemSpider ID4485392

More details:






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

4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy-N-methyl- [ACD/Index Name]
N-(3-Bromophenyl)-6,7-dimethoxy-N-methyl-4-quinazolinamine [ACD/IUPAC Name]
N-(3-Bromophényl)-6,7-diméthoxy-N-méthyl-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(3-bromophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine
N-(3-Bromphenyl)-6,7-dimethoxy-N-methyl-4-chinazolinamin [German] [ACD/IUPAC Name]
(3-Bromo-phenyl)-(6,7-dimethoxy-quinazolin-4-yl)-methyl-amine
1360-76-5 [RN]
229476-53-3 [RN]
EBE-A 22
EBE-A22
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      EBE-A22 is a derivative of PD 153035 which can inhibit ErbB-1-phosphorylation, whereas EBE-A22 is inactive. MedChem Express
      EBE-A22 is a derivative of PD 153035 which can inhibit ErbB-1-phosphorylation, whereas EBE-A22 is inactive.; IC50 value: ; Target: ; The brominated anilinoquinazoline derivative PD153035 exhibits a very high affinity and selectivity for the epidermal growth factor receptor tyrosine kinase (EGF-R TK) and shows a remarkable cytotoxicity against several types of tumor cell lines. MedChem Express HY-14347
      EBE-A22 is a derivative of PD 153035 which can inhibit ErbB-1-phosphorylation, whereas EBE-A22 is inactive.;IC50 value: ;Target: ;The brominated anilinoquinazoline derivative PD153035 exhibits a very high affinity and selectivity for the epidermal growth factor receptor tyrosine kinase (EGF-R TK) and shows a remarkable cytotoxicity against several types of tumor cell lines. In contrast, its N-methyl derivative, designated EBE-A22, has no effect on EGF-R TK but maintains a high cytotoxic profile. The present study was performed to explore the possibility that PD153035 and its N-methyl analogue might interact with double-stranded DNA, which is a primary target for many conventional antitumor agents. We studied the strength and mode of binding to DNA of PD153035 and EBE-A22 by means of absorption, fluorescence, and circular and linear dichroism as well as by a relaxation assay using human DNA topoisomerases. The results of various optical and gel electrophoresis techniques converge to MedChem Express HY-14347
      Others MedChem Express HY-14347

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

Density: 1.4±0.1 g/cm3
Boiling Point: 507.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 231.84
ACD/KOC (pH 5.5): 1219.64
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 749.22
ACD/KOC (pH 7.4): 3941.45
Polar Surface Area: 47 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 258.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-007 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):  0.6259
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5176
   Biowin2 (Non-Linear Model)     :   0.1532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8651  (months      )
   Biowin4 (Primary Survey Model) :   3.0205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1299
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7895
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.1812 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.089 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2463
      Log Koc:  3.391 

 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 = 2.770 (BCF = 588.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.123E+008  hours   (2.968E+007 days)
    Half-Life from Model Lake : 7.771E+009  hours   (3.238E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       2.64e-005       0.87         1000       
   Water     7.66            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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