ChemSpider 2D Image | Kenpaullone | C16H11BrN2O

Kenpaullone

  • Molecular FormulaC16H11BrN2O
  • Average mass327.175 Da
  • Monoisotopic mass326.005463 Da
  • ChemSpider ID3688

More details:






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

142273-20-9 [RN]
9-Brom-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-on [German] [ACD/IUPAC Name]
9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one [ACD/IUPAC Name]
9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazépin-6(5H)-one [French] [ACD/IUPAC Name]
Indolo[3,2-d][1]benzazepin-6(5H)-one, 9-bromo-7,12-dihydro- [ACD/Index Name]
Kenpaullone
MFCD02683595 [MDL number]
14383-51-8 [RN]
14-bromo-8,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
14-bromo-8,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 664704 [DBID]
9-Bromopaullone;NSC-664704 [DBID]
AIDS143580 [DBID]
AIDS-143580 [DBID]
EU-0100647 [DBID]
K3888_SIGMA [DBID]
Lopac-K-3888 [DBID]
MLS002702152 [DBID]
NCGC00015582-01 [DBID]
NCGC00025143-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      319 315 335 LKT Labs [K1655]
      36/37/38 LKT Labs [K1655]
      Xi LKT Labs [K1655]
    • Target Organs:

      CDK inhibitor TargetMol T2247
    • Bio Activity:

      CDK MedChem Express HY-12302
      CDK GSK-3 MedChem Express HY-12302
      CDK1/2/5?? TargetMol T2247
      Cell Cycle/Checkpoint TargetMol T2247
      Cell Cycle/DNA Damage MedChem Express HY-12302
      Cell Cycle/DNA Damage; PI3K/Akt/mTOR; Wnt/Hedgehog/Notch; MedChem Express HY-12302
      Cyclin-dependent Kinase Tocris Bioscience 1398
      Enzymes Tocris Bioscience 1398
      Kenpaullone is an ATP-competitive inhibitor of several CDKs as well as GSK-3?, with an IC50 value of 0.23 ?M for GSK-3? and 0.4, 0.68, 0.85, and 0.47 ?M for CDK1/cyclin B, CDK2/cyclin A, CDK5/p25, and lymphocyte kinase., respectively. MedChem Express HY-12302
      Kinases Tocris Bioscience 1398
      Potent cyclin-dependent kinase inhibitor. Also inhibits GSK-3 Tocris Bioscience 1398
      Potent inhibitor of CDK1/cyclin B and GSK-3? (IC50 values are 0.4 and 0.23 ?M respectively). Also inhibits CDK2/cyclin A, CDK2/cyclin E and CDK5/cyclin/p35 (IC50 values are 0.68, 7.5 and 0.85 ?M respe ctively). Selective over c-src (IC50 = 15 ?M), casein kinase 2 (IC50 = 20 ?M), ERK1 (IC50 = 20 ?M), ERK2 (IC50 = 9 ?M) and a range of other protein kinases (IC50 values > 35 ?M). Generates induced plu ripotent stem cells (iPSCs) from somatic cells when used in combination with reprogramming factors; can replace Klf4. Tocris Bioscience 1398
      Potent inhibitor of CDK1/cyclin B and GSK-3? (IC50 values are 0.4 and 0.23 ?M respectively). Also inhibits CDK2/cyclin A, CDK2/cyclin E and CDK5/cyclin/p35 (IC50 values are 0.68, 7.5 and 0.85 ?M respectively). Selective over c-src (IC50 = 15 ?M), casein kinase 2 (IC50 = 20 ?M), ERK1 (IC50 = 20 ?M), ERK2 (IC50 = 9 ?M) and a range of other protein kinases (IC50 values > 35 ?M). Generates induced pluripotent stem cells (iPSCs) from somatic cells when used in combination with reprogramming factors; can replace Klf4. Tocris Bioscience 1398
      Potent inhibitor of CDK1/cyclin B and GSK-3beta (IC50 values are 0.4 and 0.23 muM respectively). Also inhibits CDK2/cyclin A, CDK2/cyclin E and CDK5/cyclin/p35 (IC50 values are 0.68, 7.5 and 0.85 muM respectively). Selective over c-src (IC50 = 15 muM), casein kinase 2 (IC50 = 20 muM), ERK1 (IC50 = 20 muM), ERK2 (IC50 = 9 muM) and a range of other protein kinases (IC50 values > 35 muM). Generates induced pluripotent stem cells (iPSCs) from somatic cells when used in combination with reprogramming factors; can replace Klf4. Tocris Bioscience 1398

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 613.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.5±28.7 °C
Index of Refraction: 1.730
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.54
ACD/KOC (pH 5.5): 2623.95
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.64
ACD/KOC (pH 7.4): 2624.56
Polar Surface Area: 45 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 205.0±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.48E-009 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):  0.4059
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.235E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.4883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0340
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5216
 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):  5.97E-007 Pa (4.48E-009 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3654 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.598E+004
      Log Koc:  4.204 

 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 = 2.195 (BCF = 156.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.29E+010  hours   (3.871E+009 days)
    Half-Life from Model Lake : 1.013E+012  hours   (4.223E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.6e-005        1.88         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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