ChemSpider 2D Image | PD 153035 | C16H14BrN3O2

PD 153035

  • Molecular FormulaC16H14BrN3O2
  • Average mass360.205 Da
  • Monoisotopic mass359.026947 Da
  • ChemSpider ID4543

More details:

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

153436-54-5 [RN]
4-(3-Bromophenylamino)-6,7-dimethoxyquinazoline
4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy- [ACD/Index Name]
N-(3-Bromophenyl)-6,7-dimethoxy-4-quinazolinamine [ACD/IUPAC Name]
N-(3-Bromophényl)-6,7-diméthoxy-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
N-(3-Bromphenyl)-6,7-dimethoxy-4-chinazolinamin [German] [ACD/IUPAC Name]
PD 153035
PD-153035
(3-bromophenyl)-(6,7-dimethoxyquinazolin-4-yl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TC62B68RSL [DBID]
CCRIS 4693 [DBID]
NCGC00024956-01 [DBID]
Tocris-1037 [DBID]
UNII:TC62B68RSL [DBID]
UNII-TC62B68RSL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      EGFR inhibitor TargetMol T2041

    • Chemical Class:

      A member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. ChEBI CHEBI:91076

    • Bio Activity:

      EGFR MedChem Express HY-14346
      EGFR TargetMol T2041
      JAK/STAT Signaling MedChem Express HY-14346
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-14346
      PD153035(ZM 252868; AG 1517) is a potent and specific inhibitor of EGFR with Ki and IC50 of 5.2 pM and 29 pM; little effect against PGDFR, FGFR, CSF-1, InsR and Src. MedChem Express
      PD153035(ZM 252868; AG 1517) is a potent and specific inhibitor of EGFR with Ki and IC50 of 5.2 pM and 29 pM; little effect against PGDFR, FGFR, CSF-1, InsR and Src.; IC50 value: 5.2/29 pM(Ki/IC50) [1]; Target: EGFR; in vitro: PD 153035 shows a potent and selective inhibitory effect on tyrosine phosphorylation induced with EGF with IC50 of 15 nM and 14 nM in Swiss 3T3 fibroblast and A-431 human epidermoid carcinoma cells, respectively [1]. MedChem Express HY-14346
      Tyrosine Kinase/Adaptors TargetMol T2041

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

Density: 1.5±0.1 g/cm3
Boiling Point: 472.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.3±28.7 °C
Index of Refraction: 1.679
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 383.15
ACD/KOC (pH 5.5): 1886.53
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 955.05
ACD/KOC (pH 7.4): 4702.40
Polar Surface Area: 56 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 55.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-009  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  2.236
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4958
   Biowin2 (Non-Linear Model)     :   0.2324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.2204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0984
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0871
 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):  5.8E-005 Pa (4.35E-007 mm Hg)
  Log Koa (Koawin est  ): 15.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.9164 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.202 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (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 = 2.348 (BCF = 223)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+010  hours   (5.982E+008 days)
    Half-Life from Model Lake : 1.566E+011  hours   (6.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.3e-006        0.873        1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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