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ChemSpider 2D Image | Vandetanib | C22H24BrFN4O2

Vandetanib

  • Molecular FormulaC22H24BrFN4O2
  • Average mass475.354 Da
  • Monoisotopic mass474.106659 Da
  • ChemSpider ID2338979

More details:

Featured data source
The Merck Index Online

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

Vandetanib [INN] [USAN] [Wiki]
338992-00-0 [RN]
443913-73-3 [RN]
4-Quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]- [ACD/Index Name]
Caprelsa
N-(4-Brom-2-fluorphenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Bromo-2-fluorophényl)-6-méthoxy-7-[(1-méthyl-4-pipéridinyl)méthoxy]-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
YO460OQ37K
More...

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

8365 [DBID]
288383-20-0, 443913-73-3 [DBID]
AZD-6474 [DBID]
ZD 6474 [DBID]
ZD-6474 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      L01XE12 Wikidata Q7914515

    • Target Organs:

      VEGFR antagonist; EGFR inhibitor TargetMol T1656

    • Chemical Class:

      A quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment o f symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. ChEBI CHEBI:49960

    • Bio Activity:

      Protein Tyrosine Kinase/RTK MedChem Express HY-10260
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10260
      Tyrosine Kinase/Adaptors TargetMol T1656
      Vandetanib (ZD6474) is a potent inhibitor of VEGFR2 with IC50 of 40 nM. MedChem Express
      Vandetanib (ZD6474) is a potent inhibitor of VEGFR2 with IC50 of 40 nM.; IC50 Value: 40 nM (VEGFR2) [1]; Target: VEGFR2; Vandetanib is an anti-cancer drug that is used for the treatment of certain tumours of thethyroid gland. MedChem Express HY-10260
      VEGFR MedChem Express HY-10260
      VEGFR2/EGFR TargetMol T1656

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

Density: 1.4±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 6.42
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 77.08
ACD/KOC (pH 7.4): 293.00
Polar Surface Area: 60 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 338.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  0.6935
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -14.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5743
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1791
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3069
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 19.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  7.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.7471 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.787 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.871E+004
      Log Koc:  4.948 

 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 = 3.068 (BCF = 1170)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+013  hours   (8.663E+011 days)
    Half-Life from Model Lake : 2.268E+014  hours   (9.45E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       4.11e-008       0.793        1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

Click to predict properties on the Chemicalize site


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