Masitinib C28H30N6OS structure

C28H30N6OS structure
Molecular Formula C28H30N6OS
Average mass 498.642 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 147.4±0.3 cm3
Polarizability 58.4±0.5 10-24cm3
Surface Tension 63.6±3.0 dyne/cm
Molar Volume 389.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 094594
      P261; P262 Biosynth Q-201339
    • Target Organs:

      c-Kit inhibitor; PDGFR inhibitor TargetMol T2609
    • Bio Activity:

      c-Kit MedChem Express HY-10209
      c-Kit PDGFR MedChem Express HY-10209
      Kit;Lyn B;PDGFR??;PDGFR?? TargetMol T2609
      Masitinib(AB-1010) is a novel inhibitor for Kit and PDGFR?/? with IC50 of 200 nM and 540 nM/800 nM, weak inhibition to ABL and c-Fms.; IC50 value: 200 nM (Kit); 540 nM/800 nM(PDGFR?/?) [1]; Target: c-Kit; PDGFR?/?; in vitro: In Ba/F3 cells expressing human wild-type Kit, Masitinib inhibits SCF (stem cell factor)-induced cell proliferation with an IC50 of 150 nM, while the IC50 for inhibition of IL-3-stimulated proliferation is at approximately >10 ?M. MedChem Express HY-10209
      Protein Tyrosine Kinase/RTK MedChem Express HY-10209
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10209
      Tyrosine Kinase/Adaptors TargetMol T2609

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 21.84
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 148.96
ACD/KOC (pH 7.4): 964.42
Polar Surface Area: 102 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 389.3±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) = 3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 716.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 313.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.56E-017 (Modified Grain method)
 Subcooled liquid VP: 6.2E-014 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): 0.3037
 log Kow used: 3.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 239.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.98E-027 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.691E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.96 (KowWin est)
 Log Kaw used: -24.914 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 28.874
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0239
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.1094 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.5621 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.8419
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.6021
 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): 8.27E-012 Pa (6.2E-014 mm Hg)
 Log Koa (Koawin est ): 28.874
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.63E+005 
 Octanol/air (Koa) model: 1.84E+016 
 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 = 384.8231 E-12 cm3/molecule-sec
 Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.012 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 : 1.668E+007
 Log Koc: 7.222 

 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 = 2.349 (BCF = 223.1)
 log Kow used: 3.96 (estimated)

 Volatilization from Water:
 Henry LC: 2.98E-027 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.387E+023 hours (1.828E+022 days)
 Half-Life from Model Lake : 4.786E+024 hours (1.994E+023 days)

 Removal In Wastewater Treatment:
 Total removal: 28.27 percent
 Total biodegradation: 0.31 percent
 Total sludge adsorption: 27.96 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 1.78e-013 0.667 1000 
 Water 4.09 4.32e+003 1000 
 Soil 94.3 8.64e+003 1000 
 Sediment 1.58 3.89e+004 0 
 Persistence Time: 8.08e+003 hr




 

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