ChemSpider 2D Image | Lenvatinib | C21H19ClN4O4

Lenvatinib

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID7999567

More details:

Featured data source
The Merck Index Online

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

4-{3-Chlor-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxy-6-chinolincarboxamid [German] [ACD/IUPAC Name]
4-{3-Chloro-4-[(cyclopropylcarbamoyl)amino]phénoxy}-7-méthoxy-6-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-{3-Chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxy-6-quinolinecarboxamide [ACD/IUPAC Name]
4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide
417716-92-8 [RN]
6-Quinolinecarboxamide, 4-[3-chloro-4-[[(cyclopropylamino)carbonyl]amino]phenoxy]-7-methoxy- [ACD/Index Name]
EE083865G2
Lenvatinib [INN] [USAN] [Wiki]
Lenvatinib [Spanish] [INN]
Lenvatinib [French] [INN]
More...

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

9361 [DBID]
ER-203492-00 [DBID]
E7080 [DBID]
E-7080 [DBID]
XL147 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      VEGFR inhibitor TargetMol T0520

    • Chemical Class:

      A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used ( as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. ChEBI CHEBI:85994

    • Bio Activity:

      E7080 (Lenvatinib) is a multi-target inhibitor, mostly for VEGFR2(KDR)/VEGFR3(Flt-4) with IC50 of 4 nM/5.2 nM, less potent against VEGFR1/Flt-1, ~10-fold more selective for VEGFR2/3 against FGFR1, PDGFR?/?.; IC50 value: 4 nM/5.2 nM(VEGFR2/VEGFR3) [1]; Target: VEGFR2/VEGFR3; in vitro: E7080, as a potent inhibitor of in vitro angiogenesis, shows a significantly inhibitory effect on VEGF/KDR and SCF/Kit signaling. MedChem Express HY-10981
      Protein Tyrosine Kinase/RTK MedChem Express HY-10981
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10981
      Tyrosine Kinase/Adaptors TargetMol T0520
      VEGFR MedChem Express HY-10981
      VEGFR2/KDR;VEGFR3/FLT4;VEGFR1/FLT1;PDGFR?? TargetMol T0520

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

Density: 1.5±0.1 g/cm3
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 97.32
ACD/KOC (pH 5.5): 892.53
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.96
ACD/KOC (pH 7.4): 999.28
Polar Surface Area: 116 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 290.6±5.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  4.601
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -21.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8788  (months      )
   Biowin4 (Primary Survey Model) :   3.4262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7262
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 24.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  4.47E+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 =  43.7228 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.936 Hrs
   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    :  1967
      Log Koc:  3.294 

 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 = 1.695 (BCF = 49.5)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.992E+019  hours   (2.913E+018 days)
    Half-Life from Model Lake : 7.628E+020  hours   (3.178E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       7.05e-011       5.87         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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