ChemSpider 2D Image | TG003 | C13H15NO2S


  • Molecular FormulaC13H15NO2S
  • Average mass249.329 Da
  • Monoisotopic mass249.082352 Da
  • ChemSpider ID1459204
  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-yliden)aceton [German] [ACD/IUPAC Name]
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)acetone [ACD/IUPAC Name]
(1Z)-1-(3-Éthyl-5-méthoxy-1,3-benzothiazol-2(3H)-ylidène)acétone [French] [ACD/IUPAC Name]
2-Propanone, 1-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)-, (1Z)- [ACD/Index Name]
300801-52-9 [RN]
Cdc2-like kinase inhibitor
MFCD00624584 [MDL number]

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

BAS 00107536 [DBID]
EU-0100894 [DBID]
MLS000077198 [DBID]
SMR000001066 [DBID]
ZINC04793192 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1765
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1765
      no pictogram Axon Medchem 1765
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1765
      Warning Axon Medchem 1765
    • Bio Activity:

      Cdc2-like kinases Tocris Bioscience 4336
      CDK MedChem Express HY-15338
      Cell Cycle/DNA Damage MedChem Express HY-15338
      Cell Cycle/DNA Damage; MedChem Express HY-15338
      Enzymes Tocris Bioscience 4336
      Kinases Tocris Bioscience 4336
      Potent inhibitor of Clk-family kinases; also inhibits DYRK1A/B Tocris Bioscience 4336
      Potent, ATP-competitive inhibitor of Clk-family kinases (IC50 values are 15, 20 and 200 nM for mClk4, 1 and 2 respectively and >10 muM for mClk3). Also inhibits DYRK1A/B (IC50 values are 24 and 34 nM respectively). Suppresses serine/arginine-rich protein phosphorylation; affects the regulation of alternative splicing by phosphorylation of SR protein both in vitro and in vivo. Tocris Bioscience 4336
      TG003 is a potent inhibitor of Clk1/Sty and Clk4 with IC50 of 15-20 nM, less potency on Clk2(IC50= 200 nM). MedChem Express
      TG003 is a potent inhibitor of Clk1/Sty and Clk4 with IC50 of 15-20 nM, less potency on Clk2(IC50= 200 nM).; IC50 value: 20 nM (Clk1); 15 nM(Clk4); 200 nM (CIk2) [1]; Target: CIk1/CIk4; TG003 showed the most potent effect on Clk1/Sty and Clk4 (IC50, 15?20 nM) and lesser on Clk2 (200 nM). MedChem Express HY-15338
      TG003 is a potent inhibitor of Clk1/Sty and Clk4 with IC50 of 15-20 nM, less potency on Clk2(IC50= 200 nM).;IC50 value: 20 nM (Clk1); 15 nM(Clk4); 200 nM (CIk2) [1];Target: CIk1/CIk4;TG003 showed the most potent effect on Clk1/Sty and Clk4 (IC50, 15?20 nM) and lesser on Clk2 (200 nM). This result is consistent with the amino acid sequence similarity; Clk1/Sty and Clk4 are more closely related to each other (69% identity) than to Clk2 or Clk3 (43% identity). TG003 inhibits Clk1/Sty kinase activity in mammalian cells [1]. TG003, an inhibitor of CLK1, 2 and 4, had no effect on viral Gag synthesis while chlorhexidine, a CLK2, 3 and 4 inhibitor, blocked virus production [2]. Administration of the Cdc2-like kinase-specific inhibitor TG003 increased the level of Clk1/4 mature mRNAs by promoting splicing of the intron-retaining RNAs [3].;TG003 alters Clk1/Sty-regulated alternative splicing in vivo. MedChem Express HY-15338

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.2±27.9 °C
Index of Refraction: 1.639
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.33
ACD/KOC (pH 5.5): 490.81
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.33
ACD/KOC (pH 7.4): 490.81
Polar Surface Area: 55 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 201.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  54.45
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.67 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.609E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5623
   Biowin2 (Non-Linear Model)     :   0.2770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0252
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 8.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  9.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.00776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8119 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110
      Log Koc:  2.041 

 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 = 1.682 (BCF = 48.07)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+004  hours   (509.6 days)
    Half-Life from Model Lake : 1.336E+005  hours   (5565 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0711          1.77         1000       
   Water     18.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.514           8.1e+003     0          
     Persistence Time: 1.08e+003 hr


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