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ChemSpider 2D Image | TAS 301 | C23H19NO3

TAS 301

  • Molecular FormulaC23H19NO3
  • Average mass357.402 Da
  • Monoisotopic mass357.136505 Da
  • ChemSpider ID8060761

More details:

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

193620-69-8 [RN]
2H-Indol-2-one, 3-[bis(4-methoxyphenyl)methylene]-1,3-dihydro- [ACD/Index Name]
3-[Bis(4-methoxyphenyl)methylen]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[Bis(4-methoxyphenyl)methylene]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[Bis(4-méthoxyphényl)méthylène]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one
3-[bis(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
3-Bis-(4-methoxphenyl)methylene-2-indolinone
MFCD05865245
TAS 301
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PKC inhibitor TargetMol T2441

    • Bio Activity:

      Cell Cycle/Checkpoint TargetMol T2441
      Inhibitor of smooth muscle cell migration and proliferation Tocris Bioscience 4521
      Inhibitor of smooth muscle cell migration and proliferation. Blocks voltage-independent calcium influx and downstream PKC signaling. Inhibits neointimal thickening after balloon catheter injury to the rat common carotid artery. Tocris Bioscience 4521
      Inhibitor of smooth muscle cell migration and proliferation. Blocks voltage-independent calcium influx and downstream PKC signaling. Inhibits neointimal thickening after balloon catheter injury to the rat common carotid artery. Tocris Bioscience 4521
      Miscellaneous Compounds Tocris Bioscience 4521
      Other Pharmacology Tocris Bioscience 4521
      PKC MedChem Express HY-18965
      PKC TargetMol T2441
      TAS-301 is an inhibitor of smooth muscle cell migration and proliferation, inhibits intimal thickening after balloon injury to rat carotid arteries; Target: PKC; in vitro: TAS-301 displays a much more potent effect on neointimal formation than tranilast in the rat balloon injury model in terms of dosage and maximum efficiency and propose a possible mechanism of TAS-301 action based on the results of experiments on the migration and proliferation of vascular SMCs. MedChem Express HY-18965
      TAS-301 is an inhibitor of smooth muscle cell migration and proliferation, inhibits intimal thickening after balloon injury to rat carotid arteries;Target: PKC;In vitro: TAS-301 displays a much more potent effect on neointimal formation than tranilast in the rat balloon injury model in terms of dosage and maximum efficiency and propose a possible mechanism of TAS-301 action based on the results of experiments on the migration and proliferation of vascular SMCs. TAS-301 inhibits the migration of smooth muscle cells (SMCs) stimulated by platelet-derived growth factor-BB, insulin-like growth factor-1 or heparin-binding epidermal growth factor-like growth factor. TAS-301 reduces the proliferation of medial and intimal SMCs at 4 and 8 days, respectively, after the injury. TAS-301 inhibits basic fibroblast growth factor-induced proliferation of SMCs dose dependently. TAS-301 shows a higher inhibitory potency on intimal formation than tranilast due to inhibition of both migration of medial MedChem Express HY-18965
      TGF-beta/Smad MedChem Express HY-18965
      TGF-beta/Smad; MedChem Express HY-18965

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1697.59
ACD/KOC (pH 5.5): 7136.93
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1697.60
ACD/KOC (pH 7.4): 7136.94
Polar Surface Area: 48 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 293.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-009 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):  1.426
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -12.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0514
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2389  (months      )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2654
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6801
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  2.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6987 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.907E+004
      Log Koc:  4.771 

 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 = 2.540 (BCF = 346.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+011  hours   (9.94E+009 days)
    Half-Life from Model Lake : 2.602E+012  hours   (1.084E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.47e-005       0.0872       1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.1             1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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