ChemSpider 2D Image | Sotrastaurin | C25H22N6O2

Sotrastaurin

  • Molecular FormulaC25H22N6O2
  • Average mass438.481 Da
  • Monoisotopic mass438.180420 Da
  • ChemSpider ID8472351

More details:

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

1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-[2-(4-methyl-1-piperazinyl)-4-quinazolinyl]- [ACD/Index Name]
3-(1H-Indol-3-yl)-4-[2-(4-methyl-1-piperazinyl)-4-chinazolinyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-4-[2-(4-methyl-1-piperazinyl)-4-quinazolinyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-4-[2-(4-méthyl-1-pipérazinyl)-4-quinazolinyl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
425637-18-9 [RN]
7I279E1NZ8
Sotrastaurin [INN] [USAN]
sotrastaurina [Spanish] [INN]
sotrastaurine [French] [INN]
More...

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

8893 [DBID]
AEB071 [DBID]
AEB-071 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. ChEBI CHEBI:90531

    • Bio Activity:

      PKC MedChem Express HY-10343
      Sotrastaurin(AEB-071) is a potent and selective pan-PKC inhibitor, mostly for PKC? with Ki of 0.22 nM; inactive to PKC?. MedChem Express HY-10343
      TGF-beta/Smad MedChem Express HY-10343
      TGF-beta/Smad; MedChem Express HY-10343

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: 1.737
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 19.67
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 12.90
ACD/KOC (pH 7.4): 156.56
Polar Surface Area: 94 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 311.7±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-019  (Modified Grain method)
    Subcooled liquid VP: 5.5E-016 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):  0.2492
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -19.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1283
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6391  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6088
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7321
 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):  7.33E-014 Pa (5.5E-016 mm Hg)
  Log Koa (Koawin est  ): 22.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+007 
       Octanol/air (Koa) model:  5.38E+009 
   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 = 294.6255 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.139 Min
   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    :  9.422E+005
      Log Koc:  5.974 

 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 = 1.770 (BCF = 58.85)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.774E+017  hours   (2.822E+016 days)
    Half-Life from Model Lake : 7.389E+018  hours   (3.079E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.79e-005       0.484        1000       
   Water     5.74            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.281           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement