ChemSpider 2D Image | MRK016 | C17H20N8O2

MRK016

  • Molecular FormulaC17H20N8O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293780

More details:






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

3-tert-butyl-7-(5-methyl-1,2-oxazol-3-yl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazine
3-tert-butyl-7-(5-methylisoxazol-3-yl)-2-(1-methyl-1H-1,2,4-triazol-5-ylmethoxy)pyrazolo(1,5-d)(1,2,4)triazine
7-(5-Methyl-1,2-oxazol-3-yl)-3-(2-methyl-2-propanyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin [German] [ACD/IUPAC Name]
7-(5-Methyl-1,2-oxazol-3-yl)-3-(2-methyl-2-propanyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazine [ACD/IUPAC Name]
7-(5-Méthyl-1,2-oxazol-3-yl)-3-(2-méthyl-2-propanyl)-2-[(1-méthyl-1H-1,2,4-triazol-5-yl)méthoxy]pyrazolo[1,5-d][1,2,4]triazine [French] [ACD/IUPAC Name]
MRK016
Pyrazolo[1,5-d][1,2,4]triazine, 3-(1,1-dimethylethyl)-7-(5-methyl-3-isoxazolyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]- [ACD/Index Name]
[342652-67-9]
[783331-24-8]
007-AM |
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Manufactured and sold under license from Merck & Co., Inc. for use solely for preclinical research purposes (ie: not for administration to or other use in humans) Tocris Bioscience 3817
    • Bio Activity:

      ?5-selective GABAA inverse agonist Tocris Bioscience 3817
      alpha5-selective GABAA inverse agonist Tocris Bioscience 3817
      GABAA and A-rho Receptors Tocris Bioscience 3817
      GABAA receptor inverse agonist selective for the ?5-subtype (EC50 = 3 nM). Exhibits affinity at benzodiazepine binding site of recombinant human GABAA receptors (Ki values are 0.77 nM, 0.83 nM, 0.85 n M and 1.4 nM for ?3-, ?1-, ?2-, and ?5-containing respectively). Increases long-term potentiation (LTP) in mouse hippocampal slices. Exhibits no anxiogenic or proconvulsant activity. Tocris Bioscience 3817
      GABAA receptor inverse agonist selective for the ?5-subtype (EC50 = 3 nM). Exhibits affinity at benzodiazepine binding site of recombinant human GABAA receptors (Ki values are 0.77 nM, 0.83 nM, 0.85 nM and 1.4 nM for ?3-, ?1-, ?2-, and ?5-containing respectively). Increases long-term potentiation (LTP) in mouse hippocampal slices. Exhibits no anxiogenic or proconvulsant activity. Tocris Bioscience 3817
      GABAA receptor inverse agonist selective for the alpha5-subtype (EC50 = 3 nM). Exhibits affinity at benzodiazepine binding site of recombinant human GABAA receptors (Ki values are 0.77 nM, 0.83 nM, 0.85 nM and 1.4 nM for alpha3-, alpha1-, alpha2-, and alpha5-containing respectively). Increases long-term potentiation (LTP) in mouse hippocampal slices. Exhibits no anxiogenic or proconvulsant activity. Tocris Bioscience 3817
      Ion Channels Tocris Bioscience 3817
      Ligand-gated Ion Channels Tocris Bioscience 3817

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-008 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):  65.01
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2693.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -13.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5748
   Biowin2 (Non-Linear Model)     :   0.2459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0400  (months      )
   Biowin4 (Primary Survey Model) :   3.1714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1089
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3038
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 16.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  3.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.9904 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.979E+005
      Log Koc:  5.844 

 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 = 0.984 (BCF = 9.631)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.513E+012  hours   (1.88E+011 days)
    Half-Life from Model Lake : 4.923E+013  hours   (2.051E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.23e-007       1.04         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr




                    

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