ChemSpider 2D Image | bisindolylmaleimide III | C23H20N4O2

bisindolylmaleimide III

  • Molecular FormulaC23H20N4O2
  • Average mass384.431 Da
  • Monoisotopic mass384.158630 Da
  • ChemSpider ID2305

More details:

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

137592-43-9 [RN]
1H-Pyrrole-2,5-dione, 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)- [ACD/Index Name]
3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-[1-(3-Aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
bisindolylmaleimide III
10489041 [Beilstein]
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
683775-59-9 [RN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0136
      Enzymes/Kinase/PKC Hello Bio HB0136
      Selective PKC inhibitor Hello Bio HB0136
      Selective protein kinase C (PKC) inhibitor. Competitive NQO<sub>2</sub> inhibitor (K<sub>i</sub> = 16.5 &micro;M) and Ste20-related kinase (SLK) inhibitor (IC<sub>50</sub> = 170 nM). Shows inhibitory action at PKC&alpha;, MSK1, MAPKAP-K1&beta;, S6K1 and AMPK. Also CDK2 inhibitor (IC<Sub>50</sub> = 2 &micro;M). Hello Bio HB0136

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

Density: 1.4±0.1 g/cm3
Boiling Point: 708.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.4±32.9 °C
Index of Refraction: 1.739
Molar Refractivity: 109.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 93 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 271.6±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-018  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.257
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.685 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 :   1.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.739E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -19.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.2074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1679
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1370
 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):  1.51E-012 Pa (1.13E-014 mm Hg)
  Log Koa (Koawin est  ): 22.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+006 
       Octanol/air (Koa) model:  1.76E+010 
   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 = 253.2209 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   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    :  2.628E+006
      Log Koc:  6.420 

 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 = 2.061 (BCF = 115.1)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.631E+017  hours   (3.596E+016 days)
    Half-Life from Model Lake : 9.416E+018  hours   (3.923E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       2.08e-006       0.526        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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