ChemSpider 2D Image | Sapitinib | C23H25ClFN5O3

Sapitinib

  • Molecular FormulaC23H25ClFN5O3
  • Average mass473.928 Da
  • Monoisotopic mass473.162994 Da
  • ChemSpider ID9663133

More details:






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

1-Piperidineacetamide, 4-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-N-methyl- [ACD/Index Name]
2-[4-({4-[(3-Chlor-2-fluorphenyl)amino]-7-methoxy-6-chinazolinyl}oxy)-1-piperidinyl]-N-methylacetamid [German] [ACD/IUPAC Name]
2-[4-({4-[(3-Chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl}oxy)-1-piperidinyl]-N-methylacetamide [ACD/IUPAC Name]
2-[4-({4-[(3-Chloro-2-fluorophényl)amino]-7-méthoxy-6-quinazolinyl}oxy)-1-pipéridinyl]-N-méthylacétamide [French] [ACD/IUPAC Name]
848942-61-0 [RN]
9528
Sapitinib [INN]
Sapitinib [Spanish] [INN]
Sapitinib [French] [INN]
Sapitinibum [INN]
More...

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

3499328002 [DBID]
UNII:3499328002 [DBID]
UNII-3499328002 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline rin g has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. ChEBI CHEBI:132986
    • Bio Activity:

      EGFR MedChem Express HY-13050
      JAK/STAT Signaling MedChem Express HY-13050
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-13050
      Sapitinib(AZD8931) is a reversible, ATP competitive inhibitor of EGFR, ErbB2 and ErbB3 with IC50 of 4 nM, 3 nM and 4 nM respectively. MedChem Express
      Sapitinib(AZD8931) is a reversible, ATP competitive inhibitor of EGFR, ErbB2 and ErbB3 with IC50 of 4 nM, 3 nM and 4 nM respectively.; IC50 value: 4/3/4 nM(EGFR/ERBB2/ERBB3) [1]; Target: EGFR inhibitor; in vitro: ZD8931 shows different potency to NSCLC and SCCHN cell lines. MedChem Express HY-13050

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.5±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 56.43
ACD/KOC (pH 5.5): 429.96
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 204.44
ACD/KOC (pH 7.4): 1557.65
Polar Surface Area: 89 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 353.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  2.723
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1234.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -19.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4355
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9781  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2088
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2770
 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):  1.29E-009 Pa (9.68E-012 mm Hg)
  Log Koa (Koawin est  ): 22.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  1.12E+010 
   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 = 356.2981 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.614 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.065E+004
      Log Koc:  4.783 

 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 = 1.632 (BCF = 42.85)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+018  hours   (9.285E+016 days)
    Half-Life from Model Lake : 2.431E+019  hours   (1.013E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       2.11e-010       0.72         1000       
   Water     6.65            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.202           3.89e+004    0          
     Persistence Time: 6.58e+003 hr




                    

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