Telatinib C20H16ClN5O3 structure

C20H16ClN5O3 structure
Molecular Formula C20H16ClN5O3
Average mass 409.826 Da
Density 1.4±0.1 g/cm3
Boiling Point 713.6±60.0 °C at 760 mmHg
Flash Point 385.4±32.9 °C
Molar Refractivity 109.7±0.3 cm3
Polarizability 43.5±0.5 10-24cm3
Surface Tension 64.4±3.0 dyne/cm
Molar Volume 289.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      c-Kit MedChem Express HY-10527
      c-Kit PDGFR VEGFR MedChem Express HY-10527
      Protein Tyrosine Kinase/RTK MedChem Express HY-10527
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10527
      Telatinib(Bay 57-9352) is a potent inhibitor of VEGFR2/3, c-Kit and PDGFR? with IC50 of 6 nM/4 nM, 1 nM and 15 nM, respectively.; IC50 value:; Target: multikinase inhibitor; in vitro: Telatinib displays little inhibitory activity against the Raf kinase pathway, epidermal growth factor receptor family, the fibroblast growth factor receptor (FGFR) family, and the Tie-2 receptor [2]. MedChem Express HY-10527

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.4±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.94
ACD/KOC (pH 5.5): 553.73
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.47
ACD/KOC (pH 7.4): 559.87
Polar Surface Area: 102 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 289.1±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) = 4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 643.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 279.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.07E-015 (Modified Grain method)
 Subcooled liquid VP: 5.26E-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): 0.697
 log Kow used: 4.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.244E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.19 (KowWin est)
 Log Kaw used: -19.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.260
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3238
 Biowin2 (Non-Linear Model) : 0.0313
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6254 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.2465 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3516
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5386
 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): 7.01E-010 Pa (5.26E-012 mm Hg)
 Log Koa (Koawin est ): 23.260
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.28E+003 
 Octanol/air (Koa) model: 4.47E+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 = 254.9557 E-12 cm3/molecule-sec
 Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.503 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 : 2.692E+004
 Log Koc: 4.430 

 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 = 2.529 (BCF = 338.4)
 log Kow used: 4.19 (estimated)

 Volatilization from Water:
 Henry LC: 2.08E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.698E+017 hours (2.374E+016 days)
 Half-Life from Model Lake : 6.216E+018 hours (2.59E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 39.41 percent
 Total biodegradation: 0.39 percent
 Total sludge adsorption: 39.02 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 1.16e-009 1.01 1000 
 Water 3.87 4.32e+003 1000 
 Soil 93.4 8.64e+003 1000 
 Sediment 2.72 3.89e+004 0 
 Persistence Time: 8.27e+003 hr




 

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