PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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
More...

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]
More...
  • 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:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1266]
      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
      Cell process/Stem cells/Stem cell signaling Hello Bio [HB1266]
      Cyclin-dependent Kinase Tocris Bioscience 1398
      Enzymes Tocris Bioscience 1398
      Enzymes/Kinase/CDK Hello Bio [HB1266]
      Enzymes/Kinase/GSK-3 Hello Bio [HB1266]
      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 CDK inhibitor. Also GSK-3 inhibitor. Generates iPSCs. Hello Bio [HB1266]
      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
      Potent, ATP-competitive CDK inhibitor (IC<sub>50</sub> values are 0.4, 0.68, 7.5, 0.85 &micro;M for CDK1/cyclinB, CDK2/cyclinA, CDK2/cyclinE and CDK5/p25 respectively). Also inhibits GSK-3&beta; and LCK (IC<sub>50</sub> values are 0.23 and 0.47 &micro;M respectively) Displays reduced activity for other kinases (IC<sub>50</sub> values are 15, 20, 20, 9 &micro;M for c-src, casein kinase 2, ERK1 and ERK2 respectively). Also Generates iPSCs. Displays antiproliferative properties. Hello Bio [HB1266]

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




                    

Click to predict properties on the Chemicalize site






Advertisement