ChemSpider 2D Image | mhy1485 | C17H21N7O4

mhy1485

  • Molecular FormulaC17H21N7O4
  • Average mass387.393 Da
  • Monoisotopic mass387.165497 Da
  • ChemSpider ID2112428

More details:

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

1,3,5-Triazin-2-amine, 4,6-di-4-morpholinyl-N-(4-nitrophenyl)- [ACD/Index Name]
326914-06-1 [RN]
4,6-Bis(morpholin-4-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
4,6-Di(4-morpholinyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4,6-Di(4-morpholinyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4,6-Di(4-morpholinyl)-N-(4-nitrophényl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4,6-di(morpholin-4-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
mhy1485
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(4-nitro-phenyl)-amine
4,6-di-4-morpholinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00452640 [DBID]
ChemDiv1_000914 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      mTOR activator TargetMol T1908

    • Bio Activity:

      MHY1485 is a mTOR activator; inhibits the autophagic process by inhibition of fusion between autophagosomes and lysosomes leading to the accumulation of LC3II protein and enlarged autophagosomes. MedChem Express
      MHY1485 is a mTOR activator; inhibits the autophagic process by inhibition of fusion between autophagosomes and lysosomes leading to the accumulation of LC3II protein and enlarged autophagosomes.; IC50 value:; Target: mTOR activator; Autophagy inhibitor; in vitro: Treatment with MHY1485 suppressed the basal autophagic flux, and this inhibitory effect was clearly confirmed in cells under starvation, a strong physiological inducer of autophagy. MedChem Express HY-B0795
      MHY1485 is a mTOR activator; inhibits the autophagic process by inhibition of fusion between autophagosomes and lysosomes leading to the accumulation of LC3II protein and enlarged autophagosomes.;IC50 value:;Target: mTOR activator; Autophagy inhibitor;In vitro: Treatment with MHY1485 suppressed the basal autophagic flux, and this inhibitory effect was clearly confirmed in cells under starvation, a strong physiological inducer of autophagy. The levels of p62 and beclin-1 did not show significant change after treatment with MHY1485. MHY1485 induced mTOR activation and correspondingly showed a higher docking score than PP242, a well-known ATP-competitive mTOR inhibitor, in docking simulation [1].;In vivo: Treatment of ovaries from juvenile mice with an mTOR activator MHY1485 stimulated mTOR, S6K1 and rpS6 phosphorylation. In vivo studies further demonstrated that pre-incubation of these ovaries with MHY1485 for 2 days, followed by allo-grafting into kidney capsules of adult ovariecto MedChem Express HY-B0795
      mTOR MedChem Express HY-B0795
      mTOR TargetMol T1908
      mTOR activator and autophagy inhibitor. Cell permeable. Markedly increases the LC3II/LC3I ratio in a dose- and time- dependent manner by inhibition of the fusion between autophagosomes and lysosomes, and without increasing the autophagic flux. Less toxic than other autophagy inhibitors. Hello Bio HB7154
      PI3K/Akt/mTOR MedChem Express HY-B0795
      PI3K/Akt/mTOR Signaling TargetMol T1908
      PI3K/Akt/mTOR; MedChem Express HY-B0795

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.9±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.98
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.27
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.97
ACD/KOC (pH 7.4): 91.58
Polar Surface Area: 121 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 273.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-011  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  2.828
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -14.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2657  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7401
 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):  6.03E-007 Pa (4.52E-009 mm Hg)
  Log Koa (Koawin est  ): 18.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98 
       Octanol/air (Koa) model:  6.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6140 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 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    :  518.3
      Log Koc:  2.715 

 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 = 1.786 (BCF = 61.13)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.947E+013  hours   (1.228E+012 days)
    Half-Life from Model Lake : 3.215E+014  hours   (1.34E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       2.03e-008       1.52         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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