ChemSpider 2D Image | KU 0063794 | C25H31N5O4

KU 0063794

  • Molecular FormulaC25H31N5O4
  • Average mass465.545 Da
  • Monoisotopic mass465.237610 Da
  • ChemSpider ID20568419
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5-{2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl}-2-methoxyphenyl)methanol [German] [ACD/IUPAC Name]
(5-{2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl}-2-methoxyphenyl)methanol [ACD/IUPAC Name]
(5-{2-[(2R,6S)-2,6-Diméthyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl}-2-méthoxyphényl)méthanol [French] [ACD/IUPAC Name]
(5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(morpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl}-2-methoxyphenyl)methanol
938440-64-3 [RN]
Benzenemethanol, 5-[2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy- [ACD/Index Name]
Benzenemethanol, 5-[2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-, rel-
KU 0063794
KU-0063794
MFCD11977741 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

81HJG228AB [DBID]
UNII:81HJG228AB [DBID]
UNII-81HJG228AB [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1472
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1472
      no pictogram Axon Medchem 1472
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1472
      Sold for research purposes only under agreement from KUDOS Tocris Bioscience 3725
      Warning Axon Medchem 1472
    • Chemical Class:

      A member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. ChEBI CHEBI:85572
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2250]
      Enzymes Tocris Bioscience 3725
      Enzymes/Kinase/mTOR Hello Bio [HB2250]
      Kinases Tocris Bioscience 3725
      KU-0063794 is a selective inhibitor of mammalian target of rapamycin (mTOR) (IC50 ~10 nM for mTORC1 and mTORC2 respectively); no effect on PI3Ks. MedChem Express
      KU-0063794 is a selective inhibitor of mammalian target of rapamycin (mTOR) (IC50 ~10 nM for mTORC1 and mTORC2 respectively); no effect on PI3Ks.; IC50 value: ~10 nM [1]; Target: mTORC1/C2; KU-0063794 displays no activity at PI 3-kinase or 76 other kinases tested. MedChem Express HY-50710
      KU-0063794 is a selective inhibitor of mammalian target of rapamycin (mTOR) (IC50 ~10 nM for mTORC1 and mTORC2 respectively); no effect on PI3Ks.;IC50 value: ~10 nM [1];Target: mTORC1/C2KU-0063794 displays no activity at PI 3-kinase or 76 other kinases tested. Inhibits activation and hydrophobic motif phosphorylation of Akt, S6K and SGK, but not RSK. KU-0063794 suppresses cell growth and induces G1 cell cycle arrest in vitro. MedChem Express HY-50710
      mTOR Tocris Bioscience 3725
      mTOR MedChem Express HY-50710
      PI3K/Akt/mTOR MedChem Express HY-50710
      PI3K/Akt/mTOR ; MedChem Express HY-50710
      Potent and selective mTOR inhibitor (IC<sub>50</sub> = ~10 nM at mTORC1 and mTORC2). Shows little actvity at 76 other protein kinases or 7 lipid kinases. Cell permeable. Supresses cell viability and growth and by inducing cell cycle arrest and autophagy. Hello Bio [HB2250]
      Potent, selective mTOR inhibitor Hello Bio [HB2250]
      Selective inhibitor of mammalian target of rapamycin (mTOR) (IC50 ~10 nM for mTORC1 and mTORC2). Displays no activity at PI 3-kinase or 76 other kinases tested. Inhibits activation and hydrophobic mot if phosphorylation of Akt, S6K and SGK, but not RSK. Suppresses cell growth and induces G1 cell cycle arrest in vitro. Tocris Bioscience 3725
      Selective inhibitor of mammalian target of rapamycin (mTOR) (IC50 ~10 nM for mTORC1 and mTORC2). Displays no activity at PI 3-kinase or 76 other kinases tested. Inhibits activation and hydrophobic motif phosphorylation of Akt, S6K and SGK, but not RSK. Suppresses cell growth and induces G1 cell cycle arrest in vitro. Tocris Bioscience 3725
      Selective mTOR inhibitor Tocris Bioscience 3725

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

Density: 1.2±0.1 g/cm3
Boiling Point: 694.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.7±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 33.10
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.42
ACD/KOC (pH 7.4): 115.55
Polar Surface Area: 93 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 372.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 1.27E-014 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):  1.806
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.530E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -18.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2887
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7453  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3534
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8817
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 21.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  2.36E+009 
   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 = 285.7710 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.949 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    :  1865
      Log Koc:  3.271 

 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 = 1.191 (BCF = 15.52)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.492E+017  hours   (1.038E+016 days)
    Half-Life from Model Lake : 2.718E+018  hours   (1.133E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.31e-006       0.898        1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr




                    

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