ChemSpider 2D Image | SC-79 | C17H17ClN2O5

SC-79

  • Molecular FormulaC17H17ClN2O5
  • Average mass364.780 Da
  • Monoisotopic mass364.082611 Da
  • ChemSpider ID2089245

More details:

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

2-Amino-6-chloro-4-(1-cyano-2-éthoxy-2-oxoéthyl)-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
305834-79-1 [RN]
4H-1-Benzopyran-4-acetic acid, 2-amino-6-chloro-α-cyano-3-(ethoxycarbonyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-6-chloro-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-6-chlor-4-(1-cyan-2-ethoxy-2-oxoethyl)-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
SC-79
2-amino-6-chloro-?-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acid, ethyl ester
2-Amino-6-chloro-4-(cyano-ethoxycarbonyl-methyl)-4H-chromene-3-carboxylic acid ethyl ester
2-amino-6-chloro-α-cyano-3-(ethoxycarbonyl)-4h-1-benzopyran-4-acetic acid ethyl ester
2-amino-6-chloro-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetic acid, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Akt inhibitor TargetMol T2274

    • Bio Activity:

      Activator of Akt; binds to the pleckstrin homology domain of Akt. Enhances Akt phosphorylation by upstream protein kinases; also enables cytosolic activation of Akt. Shown to suppress excitotoxicity-i nduced neuronal death in vitro and in vivo. Exhibits brain penetrance. Tocris Bioscience 4635
      Activator of Akt; binds to the pleckstrin homology domain of Akt. Enhances Akt phosphorylation by upstream protein kinases; also enables cytosolic activation of Akt. Shown to suppress excitotoxicity-induced neuronal death in vitro and in vivo. Exhibits brain penetrance. Tocris Bioscience 4635
      Akt MedChem Express HY-18749
      Akt TargetMol T2274
      Akt (Protein Kinase B) Tocris Bioscience 4635
      Akt activator Tocris Bioscience 4635
      Enzymes Tocris Bioscience 4635
      Kinases Tocris Bioscience 4635
      PI3K/Akt/mTOR Signaling TargetMol T2274
      PI3K/Akt/mTOR; MedChem Express HY-18749
      SC79 is a unique specific Akt activator that may be used to enhance Akt activity in various physiological and pathological conditions. MedChem Express
      SC79 is a unique specific Akt activator that may be used to enhance Akt activity in various physiological and pathological conditions.;Target: Akt;In vitro: SC79 is a pan-Akt activator that specifically enhances Akt phosphorylation and activation in multiple cell types and in both receptor tyrosine kinaseand GPCR-mediated signaling. SC79 not only enhances IGF1-induced Akt phosphorylation in serum-starved cells, but also elevates the level of Akt phosphorylation in cells grown in serum-rich medium. SC79-induced augmentation of Akt phosphorylation lead to enhanced Akt kinase activity.;In vivo: SC79 enhances Akt activity during neuronal cell death in an mouse ischemia model (C57 Black/6). The i.p. pretreatment with SC79 in mice effectively prevents stroke induced Akt deactivation. MedChem Express HY-18749

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 112 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 272.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 4.82E-007 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):  825.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9243
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5019
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6310
 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):  6.43E-005 Pa (4.82E-007 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0467 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.2529 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 Hrs
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.1
      Log Koc:  2.026 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.179E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.331  hours  
  Kb Half-Life at pH 7:       6.805  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.22E+009  hours   (1.758E+008 days)
    Half-Life from Model Lake : 4.603E+010  hours   (1.918E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       8.77e-006       1.42         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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