ChemSpider 2D Image | NU6140 | C23H30N6O2

NU6140

  • Molecular FormulaC23H30N6O2
  • Average mass422.523 Da
  • Monoisotopic mass422.243011 Da
  • ChemSpider ID8377969

More details:

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

4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]-N,N-diethyl-benzamide
4-{[6-(Cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-{[6-(Cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide [ACD/IUPAC Name]
4-{[6-(Cyclohexylméthoxy)-7H-purin-2-yl]amino}-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
444723-13-1 [RN]
Benzamide, 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-N,N-diethyl- [ACD/Index Name]
Cdk2 inhibitor IV
MFCD09264153
NU 6140
NU6140
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cyclin-dependent Kinase Tocris Bioscience 3301
      Cyclin-dependent kinase 2 (cdk2) inhibitor Tocris Bioscience 3301
      Cyclin-dependent kinase 2 (cdk2) inhibitor; induces cell-cycle arrest at the G2-M phase. 10- to 36-fold more selective for cdk2-cyclin A over other cdks (IC50 = 0.41 ?M for cdk2-cyclin A). Potentiates the apoptotic effect of taxol (Cat. No. 1097) in HeLa cells; down-regulates the antiapoptotic protein survivin. Tocris Bioscience 3301
      Cyclin-dependent kinase 2 (cdk2) inhibitor; induces cell-cycle arrest at the G2-M phase. 10- to 36-fold more selective for cdk2-cyclin A over other cdks (IC50 = 0.41 ?M for cdk2-cyclin A). Potentiates the apoptotic effect of taxol (Cat. No. 1097) in HeLa cells; down-regulates the antiapoptotic protein survivin. Tocris Bioscience 3301
      Cyclin-dependent kinase 2 (cdk2) inhibitor; induces cell-cycle arrest at the G2-M phase. 10- to 36-fold more selective for cdk2-cyclin A over other cdks (IC50 = 0.41 muM for cdk2-cyclin A). Potentiates the apoptotic effect of taxol (Cat. No. 1097) in HeLa cells; down-regulates the antiapoptotic protein survivin. Tocris Bioscience 3301
      Enzymes Tocris Bioscience 3301
      Kinases Tocris Bioscience 3301

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

Density: 1.2±0.1 g/cm3
Boiling Point: 707.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.9±35.7 °C
Index of Refraction: 1.632
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.68
ACD/KOC (pH 5.5): 2083.51
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 303.54
ACD/KOC (pH 7.4): 2075.75
Polar Surface Area: 96 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 342.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.4268
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6547
   Biowin2 (Non-Linear Model)     :   0.5103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0795
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9505
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 17.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  2.15E+005 
   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 = 380.9370 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.216 Min
   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    :  7812
      Log Koc:  3.893 

 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 = 2.650 (BCF = 446.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.926E+012  hours   (8.023E+010 days)
    Half-Life from Model Lake : 2.101E+013  hours   (8.753E+011 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       0.00268         0.674        1000       
   Water     8.63            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6               1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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