ChemSpider 2D Image | Tideglusib | C19H14N2O2S

Tideglusib

  • Molecular FormulaC19H14N2O2S
  • Average mass334.392 Da
  • Monoisotopic mass334.077606 Da
  • ChemSpider ID9488589

More details:

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

1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-2-(1-naphthyl)-1,2,4-thiadiazolidin-3,5-dion [German] [ACD/IUPAC Name]
4-Benzyl-2-(1-naphthyl)-1,2,4-thiadiazolidine-3,5-dione [ACD/IUPAC Name]
4-Benzyl-2-(1-naphtyl)-1,2,4-thiadiazolidine-3,5-dione [French] [ACD/IUPAC Name]
4-benzyl-2-(naphthalen-1-yl)-[1,2,4]thiadiazolidine-3,5-dione
4-benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione
865854-05-3 [RN]
MFCD18633296
NP031112
NP-12
More...

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

9223 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      GSK-3 inhibitor TargetMol T3067

    • Chemical Class:

      A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP com petitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranu clear palsy. ChEBI CHEBI:147398

    • Bio Activity:

      GSK-3?? TargetMol T3067
      PI3K/Akt/mTOR Signaling TargetMol T3067

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

Density: 1.4±0.1 g/cm3
Boiling Point: 511.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±28.2 °C
Index of Refraction: 1.735
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.20
ACD/KOC (pH 5.5): 2427.13
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.20
ACD/KOC (pH 7.4): 2427.13
Polar Surface Area: 66 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 239.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 8.6E-010 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):  7.826
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -5.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.5148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2398
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 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):  1.15E-007 Pa (8.6E-010 mm Hg)
  Log Koa (Koawin est  ): 9.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  0.000266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2223 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.208E+004
      Log Koc:  4.793 

 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 = 1.998 (BCF = 99.54)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+004  hours   (625.7 days)
    Half-Life from Model Lake :  1.64E+005  hours   (6833 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0691          1.74         1000       
   Water     17.4            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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