ChemSpider 2D Image | Canertinib | C24H25ClFN5O3

Canertinib

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

More details:

Featured data source
The Merck Index Online

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]
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
[267243-28-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8256 [DBID]
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, version: 14.00

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

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