ChemSpider 2D Image | 2-(1-(3-dimethylaminopropyl)-5-methoxyindol-3-yl)-3-(1H-indol-3-yl)maleimide | C26H26N4O3

2-(1-(3-dimethylaminopropyl)-5-methoxyindol-3-yl)-3-(1H-indol-3-yl)maleimide

  • Molecular FormulaC26H26N4O3
  • Average mass442.510 Da
  • Monoisotopic mass442.200500 Da
  • ChemSpider ID3379

More details:

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

133053-19-7 [RN]
1H-Pyrrole-2,5-dione, 3-[1-[3-(dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)- [ACD/Index Name]
2-(1-(3-dimethylaminopropyl)-5-methoxyindol-3-yl)-3-(1H-indol-3-yl)maleimide
3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
3-{1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-{1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-{1-[3-(Diméthylamino)propyl]-5-méthoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-{1-[3-(dimethylamino)propyl]-5-methoxy-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
3-{1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
MFCD04040031 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Go6983 [DBID]
6983 [DBID]
Gö 6983 [DBID]
Gö6983 [DBID]
G” 6983 [DBID]
G+ 6983 [DBID]
G1918_SIGMA [DBID]
Go 6983 [DBID]
Gö 6983 [DBID]
GO 6983; Goe 6983 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0303
      Broad spectrum PKC inhibitor Tocris Bioscience 2285
      Broad spectrum PKC inhibitor Hello Bio HB0303
      Broad spectrum protein kinase C (PKC) inhibitor (IC<sub>50</sub> values are 7, 7, 6, 10, 60 nM and 20 &micro;M for PKC-&alpha;, PKC-&beta;, PKC-&gamma;, PKC-&delta;, PKC-&zeta; and PKC-&micro; respectively). Also suppresses TNF-&alpha; production (IC<sub>50</sub> = 8.3 nM) and up-regulates Akt phosphorylation. Displays cardioprotective properties. Hello Bio HB0303
      Broad spectrum protein kinase C (PKC) inhibitor (IC<sub>50</sub> values are 7, 7, 6, 10, 60 nM and 20 &micro;M for PKC-&alpha;, PKC-&beta;, PKC-&gamma;, PKC-&delta;, PKC-&zeta; and PKC-&micro; respectively). Also suppresses TNF-&alpha; production (IC<sub>50</sub> = 8.3 nM) and up-regulates Akt phosphorylation. Displays cardioprotective properties. Also optimizes naïve human pluripotent stem cell growth and viability. Hello Bio HB0303
      Broad spectrum protein kinase C (PKC) inhibitor (IC50 values are 7, 7, 6, 10, 60 and 20000 nM for PKC?, PKC?, PKC?, PKC?, PKC? and PKC? respectively). Displays cardioprotective properties; reduces pol ymorphonuclear leukocyte adherence and infiltration following myocardial ischemia/reperfusion injury. Optimizes naïve human pluripotent stem cell growth and viability following naïve cell derivation f rom primed ESCs and iPSCs using naïve human stem cell medium (NHSM). Tocris Bioscience 2285
      Broad spectrum protein kinase C (PKC) inhibitor (IC50 values are 7, 7, 6, 10, 60 and 20000 nM for PKC?, PKC?, PKC?, PKC?, PKC? and PKC? respectively). Displays cardioprotective properties; reduces polymorphonuclear leukocyte adherence and infiltration following myocardial ischemia/reperfusion injury. Optimizes na?ve human pluripotent stem cell growth and viability following na?ve cell derivation from primed ESCs and iPSCs using na?ve human stem cell medium (NHSM). Tocris Bioscience 2285
      Broad spectrum protein kinase C (PKC) inhibitor (IC50 values are 7, 7, 6, 10, 60 and 20000 nM for PKCalpha, PKCbeta, PKCgamma, PKCdelta, PKCzeta and PKCmu respectively). Displays cardioprotective properties; reduces polymorphonuclear leukocyte adherence and infiltration following myocardial ischemia/reperfusion injury. Optimizes na?ve human pluripotent stem cell growth and viability following na?ve cell derivation from primed ESCs and iPSCs using na?ve human stem cell medium (NHSM). Tocris Bioscience 2285
      Enzymes Tocris Bioscience 2285
      Enzymes/Kinase/PKC Hello Bio HB0303
      Go 6983 is a pan-PKC inhibitor against for PKC?, PKC?, PKC? and PKC? with IC50 of 7 nM, 7 nM, 6 nM and 10 nM, respectively; less potent to PKC? and inactive to PKC?.; IC50 value: 7/7/6/10/60 (PKC?/?/?/?/?) [1]; Target: pan-PKC; in vitro: Go 6983 (300 ?M) suppresses PKC? auto-phosphorylation by 20% reduction in NIH3T3 transfected with PKC? [1]. MedChem Express HY-13689
      Kinases Tocris Bioscience 2285
      PKC MedChem Express HY-13689
      Protein Kinase C Tocris Bioscience 2285
      TGF-beta/Smad MedChem Express HY-13689
      TGF-beta/Smad; MedChem Express HY-13689

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.0±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: 382.6±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 126.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 13.07
Polar Surface Area: 79 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 337.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-019  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.02517
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5121 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 :   3.79E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -19.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4635
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9083  (months      )
   Biowin4 (Primary Survey Model) :   2.9984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2705
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0804
 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):  2.72E-013 Pa (2.04E-015 mm Hg)
  Log Koa (Koawin est  ): 24.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+007 
       Octanol/air (Koa) model:  3.47E+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 = 301.5801 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.536 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    :  3.011E+006
      Log Koc:  6.479 

 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 = 2.645 (BCF = 441.1)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+018  hours   (1.354E+017 days)
    Half-Life from Model Lake : 3.545E+019  hours   (1.477E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       2.19e-006       0.478        1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site


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