PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Canertinib | C24H25ClFN5O3

Canertinib

  • Molecular FormulaC24H25ClFN5O3
  • Average mass485.938 Da
  • Monoisotopic mass485.162994 Da
  • ChemSpider ID137741

More details:



Featured data source



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

267243-28-7 [RN]
2-propenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]- [ACD/Index Name]
8256
C78W1K5ASF
Canertinib [INN] [Wiki]
N-{4-[(3-Chlor-4-fluorphenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-chinazolinyl}acrylamid [German] [ACD/IUPAC Name]
N-{4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl}acrylamide [ACD/IUPAC Name]
N-{4-[(3-Chloro-4-fluorophényl)amino]-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl}acrylamide [French] [ACD/IUPAC Name]
N-{4-[(3-Chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}acrylamide
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
More...

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

CI-1033 [DBID]
PD-183805 [DBID]
CI 1033 [DBID]
CI1033 [DBID]
PD 183805 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. ChEBI CHEBI:61399
    • Bio Activity:

      Canertinib (CI-1033; PD-183805) is a pan-ErbB inhibitor for EGFR and ErbB2 with IC50 of 1.5 nM and 9.0 nM, no activity to PDGFR, FGFR, InsR, PKC, or CDK1/2/4.; IC50 value: 1.5/0.9 nM(EGFR/ErbB2) [1]; Target: EGFR/ErbB2; in vitro: CI-1033 shows excellent potency for irreversible inhibition of erbB2 autophosphorylation in MDA-MB 453 cells. MedChem Express HY-10367
      EGFR MedChem Express HY-10367
      JAK/STAT Signaling MedChem Express HY-10367
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-10367

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

Density: 1.4±0.1 g/cm3
Boiling Point: 691.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.7±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 130.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.63
ACD/KOC (pH 5.5): 34.36
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 166.12
ACD/KOC (pH 7.4): 1231.73
Polar Surface Area: 89 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 358.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-015  (Modified Grain method)
    Subcooled liquid VP: 3.49E-012 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):  2.193
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  372.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -21.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9205
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3342
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7612
 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):  4.65E-010 Pa (3.49E-012 mm Hg)
  Log Koa (Koawin est  ): 24.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+003 
       Octanol/air (Koa) model:  6.55E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 406.5352 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.943 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.793E+004
      Log Koc:  4.579 

 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 = 1.648 (BCF = 44.44)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+020  hours   (5.221E+018 days)
    Half-Life from Model Lake : 1.367E+021  hours   (5.696E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.1e-011        0.629        1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement