ChemSpider 2D Image | Staurosporonine | C20H13N3O

Staurosporonine

  • Molecular FormulaC20H13N3O
  • Average mass311.337 Da
  • Monoisotopic mass311.105865 Da
  • ChemSpider ID3683

More details:

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

200-664-3 [EINECS]
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, 6,7,12,13-tetrahydro- [ACD/Index Name]
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-on [German] [ACD/IUPAC Name]
6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one [ACD/IUPAC Name]
6,7,12,13-Tétrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one [French] [ACD/IUPAC Name]
85753-43-1 [RN]
MFCD00236435 [MDL number]
Staurosporine aglycone
Staurosporonine
[85753-43-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K-252c [DBID]
K252C [DBID]
AIDS044731 [DBID]
AIDS-044731 [DBID]
Antibiotic K 252c, K 252c, SD 1825 [DBID]
Bio1_000303 [DBID]
Bio1_000792 [DBID]
Bio1_001281 [DBID]
CBiol_002017 [DBID]
S3939_SIGMA [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0353
      Enzymes Tocris Bioscience 2287
      Enzymes/Kinase/PKC Hello Bio HB0353
      Inhibitor of protein kinase C (IC50 = 2.45 ?M) that displays ~ 10-fold selectivity over protein kinase A (IC50 = 25.7 ?M). Also inhibits ?-lactamase, malate dehydrogenase and chymotrypsin (IC50 values are 8, 8 and 10 ?M respectively). Exhibits antiviral activity against GCV-sensitive and -resistant strains of human cytomegalovirus (HCMV) (IC50 values range from 0.13 - 0.32 ?M). Shows no activity against herpes simplex virus (HSV). Tocris Bioscience 2287
      Inhibitor of protein kinase C (IC50 = 2.45 ?M) that displays ~ 10-fold selectivity over protein kinase A (IC50 = 25.7 ?M). Also inhibits ?-lactamase, malate dehydrogenase and chymotrypsin (IC50 values are 8, 8 and 10 ?M respectively). Exhibits antiviral activity against GCV-sensitive and -resistant strains of human cytomegalovirus (HCMV) (IC50 values range from 0.13 - 0.32 ?M). Shows no activity a gainst herpes simplex virus (HSV). Tocris Bioscience 2287
      Inhibitor of protein kinase C (IC50 = 2.45 muM) that displays ~ 10-fold selectivity over protein kinase A (IC50 = 25.7 muM). Also inhibits beta-lactamase, malate dehydrogenase and chymotrypsin (IC50 values are 8, 8 and 10 muM respectively). Exhibits antiviral activity against GCV-sensitive and -resistant strains of human cytomegalovirus (HCMV) (IC50 values range from 0.13 - 0.32 muM). Shows no activity against herpes simplex virus (HSV). Tocris Bioscience 2287
      Kinases Tocris Bioscience 2287
      PKC inhibitor Hello Bio HB0353
      Protein Kinase C Tocris Bioscience 2287
      Protein kinase C (PKC) inhibitor with selectivity over protein kinase A (IC<sub>50</sub> value = 214 nM at PKC). Inhibits &beta;-lactamase, malate dehydrogenase and chymotrypsin (IC50 values are 8, 8 and 10 &micro;M respectively). Inhibits human cytomegalovirus and amyloid &beta; fibrillization. Shows cytotoxic and anti-tumor actions. Hello Bio HB0353
      Protein kinase C inhibitor Tocris Bioscience 2287

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 424.9±32.9 °C
Index of Refraction: 1.935
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.46
ACD/KOC (pH 5.5): 1479.81
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.46
ACD/KOC (pH 7.4): 1479.81
Polar Surface Area: 61 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 89.6±3.0 dyne/cm
Molar Volume: 204.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-010 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):  0.5187
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.663E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -15.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3420
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1870  (months      )
   Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3928
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0582
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  4.01E+006 
   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 = 207.9508 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 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    :  6.465E+004
      Log Koc:  4.811 

 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 = 2.183 (BCF = 152.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+014  hours   (5.23E+012 days)
    Half-Life from Model Lake : 1.369E+015  hours   (5.706E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.84e-007       1.23         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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