Lenvatinib C21H19ClN4O4 structure – Flashcards

Flashcard maker : Viola Marenco

Molecular Formula C21H19ClN4O4
Average mass 426.853 Da
Density 1.5±0.1 g/cm3
Boiling Point 627.2±55.0 °C at 760 mmHg
Flash Point 333.1±31.5 °C
Molar Refractivity 112.0±0.4 cm3
Polarizability 44.4±0.5 10-24cm3
Surface Tension 75.2±5.0 dyne/cm
Molar Volume 290.6±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      217-219 °C LabNetwork LN01287909
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-10981
  • Miscellaneous
    • Target Organs:

      VEGFR inhibitor TargetMol T0520
    • 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

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

 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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