ChemSpider 2D Image | Olomoucine | C15H18N6O

Olomoucine

  • Molecular FormulaC15H18N6O
  • Average mass298.343 Da
  • Monoisotopic mass298.154205 Da
  • ChemSpider ID4431

More details:

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

101622-51-9 [RN]
2-((6-(benzylamino)-9-methyl-9H-purin-2-yl)amino)ethan-1-ol
2-(6-Benzylamino-9-methyl-9H-purin-2-ylamino)-ethanol Olomoucine
2-(Hydroxyethylamino)-6-benzylamino-9-methylpurine
2-{[6-(Benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol [ACD/IUPAC Name]
2-{[6-(Benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[6-(Benzylamino)-9-méthyl-9H-purin-2-yl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]- [ACD/Index Name]
MFCD00189360 [MDL number]
Olomoucine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6A839B2HYS [DBID]
AIDS007464 [DBID]
AIDS-007464 [DBID]
Bio1_000336 [DBID]
Bio1_000825 [DBID]
Bio1_001314 [DBID]
Bio2_000335 [DBID]
Bio2_000815 [DBID]
CBiol_002050 [DBID]
EU-0100883 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. ChEBI CHEBI:44661

    • Bio Activity:

      Cyclin-dependent Kinase Tocris Bioscience 1284
      Cyclin-dependent kinase inhibitor Tocris Bioscience 1284
      Cyclin-dependent kinase inhibitor that competes for the ATP binding site of the kinase. Selectively inhibits cdc2/cyclin B (IC50 = 7 ?M), cdk2/cyclin A (IC50 = 7 ?M), cdk2/cyclin E (IC50 = 7 ?M), cdk/ p35 kinase (IC50 = 3 ?M) and ERK1/MAP kinase (IC50 = 25 ?M). Arrests human fibroblasts in the G1 phase. Tocris Bioscience 1284
      Cyclin-dependent kinase inhibitor that competes for the ATP binding site of the kinase. Selectively inhibits cdc2/cyclin B (IC50 = 7 ?M), cdk2/cyclin A (IC50 = 7 ?M), cdk2/cyclin E (IC50 = 7 ?M), cdk/p35 kinase (IC50 = 3 ?M) and ERK1/MAP kinase (IC50 = 25 ?M). Arrests human fibroblasts in the G1 phase. Tocris Bioscience 1284
      Cyclin-dependent kinase inhibitor that competes for the ATP binding site of the kinase. Selectively inhibits cdc2/cyclin B (IC50 = 7 muM), cdk2/cyclin A (IC50 = 7 muM), cdk2/cyclin E (IC50 = 7 muM), cdk/p35 kinase (IC50 = 3 muM) and ERK1/MAP kinase (IC50 = 25 muM). Arrests human fibroblasts in the G1 phase. Tocris Bioscience 1284
      Cyclin-dependent kinase inhibitor that competes for the ATP binding site of the kinase. Selectively inhibits cdc2/cyclin B (IC50 = 7 muM), cdk2/cyclin A (IC50 = 7 muM), cdk2/cyclin E (IC50 = 7 muM), cdk/p35 kinase (IC50 = 3 muM) and ERK1/MAP kinase (IC50 = 25 muM). Arrests human fibroblasts in the G1 phase. Tocris Bioscience 1284
      Enzymes Tocris Bioscience 1284
      Kinases Tocris Bioscience 1284

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.18
ACD/KOC (pH 5.5): 144.02
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 192.64
Polar Surface Area: 88 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 219.3±7.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-013  (Modified Grain method)
    Subcooled liquid VP: 3.81E-011 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):  993.9
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -14.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4248
   Biowin2 (Non-Linear Model)     :   0.1067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2368
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0239
 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):  5.08E-009 Pa (3.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  591 
       Octanol/air (Koa) model:  3.3E+003 
   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 = 228.5122 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 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    :  451.9
      Log Koc:  2.655 

 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 = -0.357 (BCF = 0.4396)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.849E+013  hours   (1.187E+012 days)
    Half-Life from Model Lake : 3.108E+014  hours   (1.295E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.48e-005       1.12         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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