ChemSpider 2D Image | TDZD-8 | C10H10N2O2S

TDZD-8

  • Molecular FormulaC10H10N2O2S
  • Average mass222.264 Da
  • Monoisotopic mass222.046295 Da
  • ChemSpider ID3337968

More details:






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

1,2,4-Thiadiazolidine-3,5-dione, 2-methyl-4-(phenylmethyl)- [ACD/Index Name]
327036-89-5 [RN]
4-Benzyl-2-methyl-1,2,4-thiadiazolidin-3,5-dion [German] [ACD/IUPAC Name]
4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione [ACD/IUPAC Name]
4-Benzyl-2-méthyl-1,2,4-thiadiazolidine-3,5-dione [French] [ACD/IUPAC Name]
GSK-3β inhibitor I
MFCD04973552 [MDL number]
TDZD-8
[327036-89-5]
1,2,4-Thiadiazolidine-3,5-dione,2-Methyl-4-(phenylMethyl)-
More...

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

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

      Not Available Novochemy [NC-35920]
    • Safety:

      20/21/22 Novochemy [NC-35920]
      20/21/36/37/39 Novochemy [NC-35920]
      317 LKT Labs [T1298]
      43 LKT Labs [T1298]
      5 Axon Medchem 2010
      GHS07; GHS09 Novochemy [NC-35920]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2010
      H332; H403 Novochemy [NC-35920]
      no pictogram Axon Medchem 2010
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2010
      P309+P311; P211; P242 Novochemy [NC-35920]
      R52/53 Novochemy [NC-35920]
      Warning Novochemy [NC-35920]
      Warning Axon Medchem 2010
    • Bio Activity:

      Enzymes Tocris Bioscience 6092
      Glycogen Synthase Kinase 3 Tocris Bioscience 6092
      GSK-3 MedChem Express HY-11012
      Kinases Tocris Bioscience 6092
      PI3K/Akt/mTOR MedChem Express HY-11012
      PI3K/Akt/mTOR ; Wnt/Hedgehog/Notch; MedChem Express HY-11012
      Selective non-ATP competitive inhibitor of GSK 3beta Tocris Bioscience 6092
      Selective non-ATP competitive inhibitor of GSK 3beta (IC50 = 2 muM); thiadiazolidinone deriviative. Does not inhibit Cdk-1/cyclin B, CK-II, PKA or PKC at >100 muM. Reduces severity of L-dopa-induced dyskinesia in a Parkinson's disease in vivo model. Tocris Bioscience 6092
      TDZD-8(NP 01139) is a selective inhibitor of GSK-3, a thiadiazolidinone derivative, non-ATP competitive inhibitor of GSK-3? (IC50 = 2 ?M); does not inhibit Cdk-1/cyclin B, CK-II, PKA or PKC at >100 ?M.; IC50 Value: 2 uM (GSK3?); Target: GSK-3?; in vitro: Prophylactic or therapeutic administration of TDZD-8 caused the phosphorylation (Ser(9)) and hence inactivation of GSK-3beta. MedChem Express HY-11012

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

Density: 1.4±0.1 g/cm3
Boiling Point: 335.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.7±25.9 °C
Index of Refraction: 1.646
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 73.54
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 73.54
Polar Surface Area: 66 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 161.6±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 3.49E-006 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):  1674
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -4.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.8391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  0.000465 Pa (3.49E-006 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00645 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2321 E-12 cm3/molecule-sec
      Half-Life =     0.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.4
      Log Koc:  2.247 

 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 = 0.473 (BCF = 2.973)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2808  hours   (117 days)
    Half-Life from Model Lake : 3.076E+004  hours   (1282 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.852           22.9         1000       
   Water     38.1            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.0973          8.1e+003     0          
     Persistence Time: 798 hr




                    

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