ChemSpider 2D Image | 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole | C24H18N4O

12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole

  • Molecular FormulaC24H18N4O
  • Average mass378.426 Da
  • Monoisotopic mass378.148071 Da
  • ChemSpider ID3381

More details:

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

12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
12H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-12-propanenitrile, 5,6,7,13-tetrahydro-13-methyl-5-oxo- [ACD/Index Name]
136194-77-9 [RN]
3-(13-Methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile [ACD/IUPAC Name]
3-(13-Méthyl-5-oxo-5,6,7,13-tétrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(13-Methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propannitril [German] [ACD/IUPAC Name]
3-(13-Methyl-5-oxo-6,7-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12(13H)-yl)propanenitrile
MFCD00236434 [MDL number]
[136194-77-9] [RN]
12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)-carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Go 6976 [DBID]
Go-6976 [DBID]
Goe 6976 [DBID]
6976 [DBID]
AIDS044729 [DBID]
AIDS-044729 [DBID]
B9IQO7JZ16 [DBID]
BCBcMAP01_000156 [DBID]
Bio1_000157 [DBID]
Bio1_000646 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0302
      Enzymes Tocris Bioscience 2253
      Enzymes/Kinase/PKC Hello Bio HB0302
      Kinases Tocris Bioscience 2253
      Potent and selective protein kinase C (PKC) inhibitor at &alpha; and &beta;1 subunits (IC<sub>50</sub> values are 2.3 and 6.2 nM respectively). Displays no activity at &epsilon;, &delta;, and &zeta; PKC subunits. Also a protein kinase D (IC<sub>50</sub> = 20 nM), JAK 2, FLT3, TrkB and TrkA tyrosine kinases inhibitor. Displays antitumor properties. Hello Bio HB0302
      Potent protein kinase C (PKC) inhibitor (IC50 = 7.9 nM). Discriminates between Ca2+-dependent and -independent isoforms of PKC in vitro; selectively inhibits PKC? and PKC?1 (IC50 values are 2.3 and 6. 2 nM respectively). Does not inhibit the activity of PKC?, -?, or -? (IC50 > 3?M). Also inhibits TrkA, TrkB, JAK2 and JAK3 tyrosine kinases (IC50 values are 5, 30, 130 and 370 nM respectively), PKC? ( PKD1) and the mitotic spindle checkpoint. Tocris Bioscience 2253
      Potent protein kinase C (PKC) inhibitor (IC50 = 7.9 nM). Discriminates between Ca2+-dependent and -independent isoforms of PKC in vitro; selectively inhibits PKC? and PKC?1 (IC50 values are 2.3 and 6.2 nM respectively). Does not inhibit the activity of PKC?, -?, or -? (IC50 > 3?M). Also inhibits TrkA, TrkB, JAK2 and JAK3 tyrosine kinases (IC50 values are 5, 30, 130 and 370 nM respectively), PKC? (PKD1) and the mitotic spindle checkpoint. Tocris Bioscience 2253
      Potent protein kinase C (PKC) inhibitor (IC50 = 7.9 nM). Discriminates between Ca2+-dependent and -independent isoforms of PKC in vitro; selectively inhibits PKCalpha and PKCbeta1 (IC50 values are 2.3 and 6.2 nM respectively). Does not inhibit the activity of PKCdelta, -epsilon, or -zeta (IC50 > 3muM). Also inhibits TrkA, TrkB, JAK2 and JAK3 tyrosine kinases (IC50 values are 5, 30, 130 and 370 nM respectively), PKCmu (PKD1) and the mitotic spindle checkpoint. Tocris Bioscience 2253
      Potent protein kinase C inhibitor; selective for ? and ? isozymes Tocris Bioscience 2253
      Potent protein kinase C inhibitor; selective for alpha and beta isozymes Tocris Bioscience 2253
      Potent, selective PKC inhibitor Hello Bio HB0302
      Protein Kinase C Tocris Bioscience 2253

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

Density: 1.4±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.774
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.04
ACD/KOC (pH 5.5): 2103.56
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.04
ACD/KOC (pH 7.4): 2103.56
Polar Surface Area: 63 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 267.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-015  (Modified Grain method)
    Subcooled liquid VP: 5.75E-012 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):  0.03367
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -16.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6740
   Biowin2 (Non-Linear Model)     :   0.6282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7167  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2758
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6799
 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):  7.67E-010 Pa (5.75E-012 mm Hg)
  Log Koa (Koawin est  ): 20.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+003 
       Octanol/air (Koa) model:  7.08E+007 
   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 = 210.4762 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  1.295E+005
      Log Koc:  5.112 

 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 = 2.651 (BCF = 447.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.995E+014  hours   (2.498E+013 days)
    Half-Life from Model Lake :  6.54E+015  hours   (2.725E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       9.46e-007       1.22         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

Click to predict properties on the Chemicalize site


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