ChemSpider 2D Image | Palomid 529 | C24H22O6

Palomid 529

  • Molecular FormulaC24H22O6
  • Average mass406.428 Da
  • Monoisotopic mass406.141632 Da
  • ChemSpider ID10171042

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]- [ACD/Index Name]
8-(1-Hydroxyethyl)-2-methoxy-3-[(4-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
8-(1-Hydroxyethyl)-2-methoxy-3-[(4-methoxybenzyl)oxy]-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
8-(1-Hydroxyéthyl)-2-méthoxy-3-[(4-méthoxybenzyl)oxy]-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one
914913-88-5 [RN]
Palomid 529
6H-Dibenzo[b,d]pyran-6-one,8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]-
8-(1-Hydroxyethyl)-2-methoxy-3-((4-methoxybenzyl)oxy)-6H-benzo[c]chromen-6-one
8-(1-hydroxyethyl)-2-methoxy-3-(4-methoxybenzyloxy)-6H-benzo[c]chromen-6-one
More...

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

UNII:XV9409EWG4 [DBID]
XV9409EWG4 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      mTOR inhibitor TargetMol T2706

    • Bio Activity:

      mTOR MedChem Express HY-14581
      mTORC1,mTORC2 TargetMol T2706
      Palomid 529 (P529) is a novel potent inhibitor of both the mTORC1 and mTORC2 complexes with a GI50 of <35 ?M in the NCI-60 cell lines panel; reduces phosphorylation of pAktS473, pGSK3?S9, and pS6 but no effect observed on pMAPK or pAktT308.; IC50 value: < 35 uM (GI50, NCI-60 cell lines) [1]; Target: mTORC1/2; in vitro: Palomid 529 inhibits proliferation and increases apoptosis of endothelial cells. MedChem Express HY-14581
      PI3K/Akt/mTOR MedChem Express HY-14581
      PI3K/Akt/mTOR ; MedChem Express HY-14581
      PI3K/Akt/mTOR Signaling TargetMol T2706

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 213.4±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2047.58
ACD/KOC (pH 5.5): 8161.73
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2047.56
ACD/KOC (pH 7.4): 8161.66
Polar Surface Area: 74 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 317.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-015  (Modified Grain method)
    Subcooled liquid VP: 6.01E-013 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):  2.247
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.093E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2827
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.3747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6029
 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):  8.01E-011 Pa (6.01E-013 mm Hg)
  Log Koa (Koawin est  ): 15.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+004 
       Octanol/air (Koa) model:  1.24E+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 =  68.1040 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.885 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    :  1.645E+004
      Log Koc:  4.216 

 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 = 0.899 (BCF = 7.928)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+011  hours   (1.226E+010 days)
    Half-Life from Model Lake : 3.211E+012  hours   (1.338E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.049           3.77         1000       
   Water     15.1            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.289           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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