ChemSpider 2D Image | AZD2858 | C21H23N7O3S

AZD2858

  • Molecular FormulaC21H23N7O3S
  • Average mass453.517 Da
  • Monoisotopic mass453.158295 Da
  • ChemSpider ID8314492

More details:

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

2-Pyrazinecarboxamide, 3-amino-6-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-N-3-pyridinyl- [ACD/Index Name]
3-AMINO-6-[4-(4-METHYLPIPERAZIN-1-YLSULFONYL)PHENYL]-N-(PYRIDIN-3-YL)PYRAZINE-2-CARBOXAMIDE
3-Amino-6-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-N-(3-pyridinyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-6-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-N-(3-pyridinyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-6-{4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}-N-(3-pyridinyl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-(PYRIDIN-3-YL)PYRAZINE-2-CARBOXAMIDE
486424-20-8 [RN]
AZD 2858
AZD2858
[486424-20-8] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      GSK-3 inhibitor TargetMol T1957

    • Chemical Class:

      A member of the class of pyrazines that is pyrazine substituted by (pyridin-3-yl)aminocarbonyl, amino, and 4-(4-methylpiperazine-1-sulfonyl)phenyl groups at positions 2, 3 and 6, respectively. It is a potent inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.9 and 4.9 nM, respectively) and increases bone mass (via Wnt activation) in rats. ChEBI CHEBI:167652

    • Bio Activity:

      AZD2858 is a selective GSK-3 inhibitor with an IC50 of 68 nM, inhibits tau phosphorylation at the S396 site, activates Wnt signaling pathway.; IC50 Value: 68 nM [1]; Target: GSK3; in vitro: Treatment (1 ?M) of human osteoblast cells with AZD2858 in vitro increased ?-catenin levels after a short period of time. MedChem Express HY-15761
      GSK3 TargetMol T1957
      GSK-3 MedChem Express HY-15761
      PI3K/Akt/mTOR MedChem Express HY-15761
      PI3K/Akt/mTOR ; Wnt/Hedgehog/Notch; MedChem Express HY-15761
      PI3K/Akt/mTOR Signaling TargetMol T1957

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 41.45
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 39.32
Polar Surface Area: 143 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 321.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-017  (Modified Grain method)
    Subcooled liquid VP: 8.22E-014 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):  24.28
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4091 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -24.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1482
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6332
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8619
 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):  1.1E-011 Pa (8.22E-014 mm Hg)
  Log Koa (Koawin est  ): 27.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+005 
       Octanol/air (Koa) model:  2.74E+014 
   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 = 113.3572 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.078E+004
      Log Koc:  4.318 

 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 = 0.892 (BCF = 7.798)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.833E+023  hours   (2.014E+022 days)
    Half-Life from Model Lake : 5.272E+024  hours   (2.197E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       2.9e-013        2.26         1000       
   Water     21.5            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 3.2e+003 hr

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