ChemSpider 2D Image | C16 (PKR inhibitor) | C13H8N4OS

C16 (PKR inhibitor)

  • Molecular FormulaC13H8N4OS
  • Average mass268.294 Da
  • Monoisotopic mass268.041870 Da
  • ChemSpider ID4990932
  • Double-bond stereo - Double-bond stereo


More details:






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

(8Z)-8-(1H-imidazol-4-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
(8Z)-8-(1H-Imidazol-5-ylmethylen)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-on [German] [ACD/IUPAC Name]
(8Z)-8-(1H-Imidazol-5-ylmethylene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one [ACD/IUPAC Name]
(8Z)-8-(1H-Imidazol-5-ylméthylène)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one [French] [ACD/IUPAC Name]
(Z)-8-((1H-Imidazol-4-yl)methylene)-6H-thiazolo[5,4-e]indol-7(8H)-one
7H-Thiazolo[5,4-e]indol-7-one, 6,8-dihydro-8-(1H-imidazol-5-ylmethylene)-, (8Z)- [ACD/Index Name]
8-(1H-Imidazol-4-ylmethylene)-6,8-dihydro-thiazolo[5,4-e]indol-7-one
C16 (PKR inhibitor) [Wiki]
(8E)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one
(8Z)-6,8-Dihydro-8-(1H-imidazol-5-ylmethylene)-7H-pyrrolo[2,3-g]benzo[d]thiazol-7-one
More...

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

ASN 11124542 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 5382
      Kinases Tocris Bioscience 5382
      Other Kinases Tocris Bioscience 5382
      PKR inhibitor Tocris Bioscience 5382
      PKR inhibitor (IC50 = 210 nM). Rescues PKR-dependent translation block in vitro. Decreases A?42-induced inflammatory cytokine release and apoptosis in neuronal cultures. Prevents neuroinflammation and neuronal loss in an acute excitotoxic rat model. Brain penetrant. Tocris Bioscience 5382
      PKR inhibitor (IC50 = 210 nM). Rescues PKR-dependent translation block in vitro. Decreases A?42-induced inflammatory cytokine release and apoptosis in neuronal cultures. Prevents neuroinflammation and neuronal loss in an acute excitotoxic rat model. Brain penetrant. Tocris Bioscience 5382

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

Density: 1.6±0.1 g/cm3
Boiling Point: 674.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.8±31.5 °C
Index of Refraction: 1.851
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 63.32
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.30
Polar Surface Area: 99 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 97.9±3.0 dyne/cm
Molar Volume: 167.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  1398
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0909
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2825
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  8.97E+004 
   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 = 103.6608 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  6402
      Log Koc:  3.806 

 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 = 0.320 (BCF = 2.091)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.694E+014  hours   (2.789E+013 days)
    Half-Life from Model Lake : 7.302E+015  hours   (3.043E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.69e-008       0.758        1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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