ChemSpider 2D Image | Telatinib | C20H16ClN5O3

Telatinib

  • Molecular FormulaC20H16ClN5O3
  • Average mass409.826 Da
  • Monoisotopic mass409.094177 Da
  • ChemSpider ID7984603

More details:






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

18P7197Q7J
2-Pyridinecarboxamide, 4-[[[4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl]oxy]methyl]-N-methyl- [ACD/Index Name]
332012-40-5 [RN]
4-[({4-[(4-Chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methyl-2-pyridinecarboxamide [ACD/IUPAC Name]
4-[({4-[(4-Chlorophényl)amino]furo[2,3-d]pyridazin-7-yl}oxy)méthyl]-N-méthyl-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
4-[({4-[(4-chlorophenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methylpyridine-2-carboxamide
4-[({4-[(4-Chlorphenyl)amino]furo[2,3-d]pyridazin-7-yl}oxy)methyl]-N-methyl-2-pyridincarboxamid [German] [ACD/IUPAC Name]
Bay 57-9352
BAY57-9352
BAY-579352
More...

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

8795 [DBID]
  • 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, version: 14.00

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




                    

Click to predict properties on the Chemicalize site






Advertisement