ChemSpider 2D Image | NU2058 | C12H17N5O

NU2058

  • Molecular FormulaC12H17N5O
  • Average mass247.296 Da
  • Monoisotopic mass247.143311 Da
  • ChemSpider ID4404

More details:

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

161058-83-9 [RN]
2-amino-6-cyclohexylmethoxypurine
6-(Cyclohexylmethoxy)-3H-purin-2-amin [German] [ACD/IUPAC Name]
6-(Cyclohexylmethoxy)-3H-purin-2-amine [ACD/IUPAC Name]
6-(Cyclohexylméthoxy)-3H-purin-2-amine [French] [ACD/IUPAC Name]
6-O-CYCLOHEXYLMETHYL GUANINE
7H-Purin-2-amine, 6-(cyclohexylmethoxy)- [ACD/Index Name]
MFCD05664734
NU 2058
NU2058
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N4286_SIGMA [DBID]
NCI60_038221 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CDK MedChem Express HY-19316
      Cdk1 and cdk2 inhibitor Tocris Bioscience 3135
      Cell Cycle/DNA Damage MedChem Express HY-19316
      Cell Cycle/DNA Damage; MedChem Express HY-19316
      Cyclin-dependent Kinase Tocris Bioscience 3135
      Cyclin-dependent kinase (cdk) 1 and cdk2 inhibitor (Ki values are 5 and 12 ?M respectively). Inhibits growth of human tumor cells in vitro (mean GI50 = 13 ?M). Also inhibits DNA topoisomerase II ATPas e activity (IC50 = 300 ?M). Tocris Bioscience 3135
      Cyclin-dependent kinase (cdk) 1 and cdk2 inhibitor (Ki values are 5 and 12 ?M respectively). Inhibits growth of human tumor cells in vitro (mean GI50 = 13 ?M). Also inhibits DNA topoisomerase II ATPase activity (IC50 = 300 ?M). Tocris Bioscience 3135
      Cyclin-dependent kinase (cdk) 1 and cdk2 inhibitor (Ki values are 5 and 12 muM respectively). Inhibits growth of human tumor cells in vitro (mean GI50 = 13 muM). Also inhibits DNA topoisomerase II ATPase activity (IC50 = 300 muM). Tocris Bioscience 3135
      Enzymes Tocris Bioscience 3135
      Kinases Tocris Bioscience 3135
      NU2058 is a guanine-based CDK inhibitor with IC50 of 17 ?M and 26 ?M for CDK2 and CDK1.; IC50 value: 17?M (CDK2), 26?M (CDK1); Target: CDK; in vitro: NU2058 is a competitive inhibitor of CDK2 with respect to ATP (Ki value CDK2, 12 3 ?M) that binds in the ATP binding pocket in a different orientation from other purine-based inhibitors, including olomoucine and roscovotine. MedChem Express HY-19316

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.8±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.0±30.9 °C
Index of Refraction: 1.650
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.00
ACD/KOC (pH 5.5): 441.94
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.16
ACD/KOC (pH 7.4): 443.97
Polar Surface Area: 90 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 190.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-008 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):  210.9
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2596.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5280
   Biowin2 (Non-Linear Model)     :   0.4597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1827
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1062
 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):  8.48E-006 Pa (6.36E-008 mm Hg)
  Log Koa (Koawin est  ): 10.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.00488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3456 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.1
      Log Koc:  2.744 

 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 = 1.162 (BCF = 14.51)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.842E+006  hours   (1.184E+005 days)
    Half-Life from Model Lake :   3.1E+007  hours   (1.292E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.0271          1.14         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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