ChemSpider 2D Image | 4-(3-Chloro-benzyl)-6,7-dimethoxy-quinazoline | C16H14ClN3O2

4-(3-Chloro-benzyl)-6,7-dimethoxy-quinazoline

  • Molecular FormulaC16H14ClN3O2
  • Average mass315.754 Da
  • Monoisotopic mass315.077454 Da
  • ChemSpider ID1968

More details:






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

175178-82-2 [RN]
4-(3-Chloro-benzyl)-6,7-dimethoxy-quinazoline
4-Quinazolinamine, N-(3-chlorophenyl)-6,7-dimethoxy- [ACD/Index Name]
MFCD00270914 [MDL number]
N-(3-Chlorophényl)-6,7-diméthoxy-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
n-(3-chlorphenyl)-6,7-dimethoxy-4-chinazolinamin [ACD/IUPAC Name]
N-(3-Chlorphenyl)-6,7-dimethoxy-4-chinazolinamin [German] [ACD/IUPAC Name]
(3-Chloro-phenyl)-(6,7-dimethoxy-quinazolin-4-yl)-amine
[175178-82-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Tyrphostin AG 1478 [DBID]
AG 1478 [DBID]
AG 1478 hydrochloride [DBID]
AG 1478|AG-1478|tyrphostin AG1478 [DBID]
AG-1478 [DBID]
AG-1478 hydrochloride [DBID]
ag-1478(tyrphostinag1478) [DBID]
Bio1_000344 [DBID]
Bio1_000833 [DBID]
Bio1_001322 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33995]
    • Safety:

      20/21/22 Novochemy [NC-33995]
      20/21/36/37/39 Novochemy [NC-33995]
      GHS07; GHS09 Novochemy [NC-33995]
      H332; H403 Novochemy [NC-33995]
      P301+P310; P337+P313 Novochemy [NC-33995]
      R52/53 Novochemy [NC-33995]
      Warning Novochemy [NC-33995]
    • Target Organs:

      EGFR inhibitor; HER2 inhibitor; PDGFR inhibitor TargetMol T2047
    • Chemical Class:

      A member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. ChEBI CHEBI:75404
    • Bio Activity:

      AG-1478 (NSC 693255) is a selective EGFR inhibitor with IC50 of 3 nM; almost no activity on HER2-Neu, PDGFR, Trk, Bcr-Abl and InsR. MedChem Express
      AG-1478 (NSC 693255) is a selective EGFR inhibitor with IC50 of 3 nM; almost no activity on HER2-Neu, PDGFR, Trk, Bcr-Abl and InsR.; IC50 Value: 3 nM [1]; Target: EGFR; in vitro: AG1478 inhibited EGFR phosphorylation in CNE2 cells without reduced expression of EGFR protein. MedChem Express HY-13524
      AG-1478 (NSC 693255) is a selective EGFR inhibitor with IC50 of 3 nM; almost no activity on HER2-Neu, PDGFR, Trk, Bcr-Abl and InsR.;IC50 Value: 3 nM [1];Target: EGFR;In vitro: AG1478 inhibited EGFR phosphorylation in CNE2 cells without reduced expression of EGFR protein. The activation of Akt and MAPK which are downstream molecules of EGFR signaling pathway, were also inhibited by AG1478 [2]. Although AG 1478 inhibited cell growth, DNA synthesis, EGFR tyrosine kinase activity, and receptor autophosphorylation of each cell line in a dose-dependent manner, it was significantly more potent in U87MG. delta EGFR cells than in the other two cell lines [3]. ;In vivo: At the lowest dose, plasma drug levels after the cessation of infusion declined with a half-life of approximately 43 min. EGFR activity, measured both by autophosphorylation and downstream signalling, was inhibited in a dose-dependent manner by injection of AG1478 in mice bearing xenografts of the human glioblastoma cell lin MedChem Express HY-13524
      EGFR MedChem Express HY-13524
      EGFR/HER2/PDGFR TargetMol T2047
      JAK/STAT Signaling MedChem Express HY-13524
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-13524
      Tyrosine Kinase/Adaptors TargetMol T2047

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±28.7 °C
Index of Refraction: 1.668
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: 3.77
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 330.20
ACD/KOC (pH 5.5): 1735.89
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 760.34
ACD/KOC (pH 7.4): 3997.15
Polar Surface Area: 56 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 236.0±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  6.69
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4449
   Biowin2 (Non-Linear Model)     :   0.2888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.2727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0700
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3151
 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):  0.000115 Pa (8.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.485 
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.7548 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.270 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1942
      Log Koc:  3.288 

 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 = 2.159 (BCF = 144.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.225E+009  hours   (3.01E+008 days)
    Half-Life from Model Lake : 7.882E+010  hours   (3.284E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       1.56e-006       0.842        1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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