ChemSpider 2D Image | GSK-690693 | C21H27N7O3

GSK-690693

  • Molecular FormulaC21H27N7O3
  • Average mass425.484 Da
  • Monoisotopic mass425.217529 Da
  • ChemSpider ID20557532
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-Butyn-2-ol, 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl- [ACD/Index Name]
4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-piperidin-3-yl]methoxy}-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
4-{2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methyl-3-butin-2-ol [German] [ACD/IUPAC Name]
4-{2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methyl-3-butyn-2-ol [ACD/IUPAC Name]
4-{2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-éthyl-7-[(3S)-3-pipéridinylméthoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-méthyl-3-butyn-2-ol [French] [ACD/IUPAC Name]
937174-76-0 [RN]
GSK-690693
MFCD14105605 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GSK 690693 [DBID]
GSK690693 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-<ital>c</ital>]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3<stereo>S</stereo> )-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. ChEBI CHEBI:90677
      A member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy subst ituents at positions 4 and 7 respectively. ChEBI CHEBI:90677
    • Bio Activity:

      Akt MedChem Express HY-10249
      GSK690693 is a pan-Akt inhibitor targeting Akt1/2/3 with IC50 of 2 nM/13 nM/9 nM, also sensitive to the AGC kinase family: PKA, PrkX and PKC isozymes. MedChem Express http://www.medchemexpress.com/AKT-Kinase-Inhibitor.html
      PI3K/Akt/mTOR ; MedChem Express HY-10249

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

Density: 1.4±0.1 g/cm3
Boiling Point: 683.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.3±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 113.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.55
Polar Surface Area: 137 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 300.5±7.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-018  (Modified Grain method)
    Subcooled liquid VP: 1.73E-015 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):  283
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Imidazoles
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -22.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.0354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8781  (months      )
   Biowin4 (Primary Survey Model) :   3.0924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2156
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1434
 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):  2.31E-013 Pa (1.73E-015 mm Hg)
  Log Koa (Koawin est  ): 24.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+007 
       Octanol/air (Koa) model:  4.35E+011 
   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 = 200.5802 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  2584
      Log Koc:  3.412 

 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 = 0.998 (BCF = 9.961)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.392E+020  hours   (2.246E+019 days)
    Half-Life from Model Lake : 5.882E+021  hours   (2.451E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       1.57e-008       1.28         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr




                    

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