ChemSpider 2D Image | LY411575 | C26H23F2N3O4

LY411575

  • Molecular FormulaC26H23F2N3O4
  • Average mass479.475 Da
  • Monoisotopic mass479.165649 Da
  • ChemSpider ID8610660

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

209984-57-6 [RN]
Benzeneacetamide, N-[(1S)-2-[[(7S)-6,7-dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-α-hydroxy-, (αS)- [ACD/Index Name]
LSN-411575
LY 411575
LY411575
LY-411575
MFCD09832551
N2-[(2S)-2-(3,5-Difluorophenyl)-2-hydroxyacetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide [ACD/IUPAC Name]
N2-[(2S)-2-(3,5-Difluorophényl)-2-hydroxyacétyl]-N-[(7S)-5-méthyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azépin-7-yl]-L-alaninamide [French] [ACD/IUPAC Name]
N2-[(2S)-2-(3,5-Difluorphenyl)-2-hydroxyacetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamid [German] [ACD/IUPAC Name]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A dibenzoazepine that is 5,7-dihydro-6<element>H</element>-dibenzo[<ital>b</ital>,<ital>d</ital>]azepin-6-one which is substituted at the 7 <ital>pro</ital>-<stereo>S</stereo> position by the <element >C</element>-terminal carboxamide nitrogen of <element>N</element><smallsup>2</smallsup>-[(2<stereo>S</stereo>)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-<stereo>L</stereo>-alaninamide. It is a potent, cell permeable and selective <greek>gamma</greek>-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe heari ng loss. ChEBI CHEBI:87359
      A dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacety l]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to coun teract severe hearing loss. ChEBI CHEBI:87359
      A dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N2-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl] -L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counte ract severe heari; ng loss. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87359

    • Bio Activity:

      ?-secretase MedChem Express HY-50752
      LY411575 is a potent ?-secretase inhibitor with IC50 of 0.078 nM/0.082 nM (membrane/cell-based), also inhibits Notch clevage with IC50 of 0.39 nM.; IC50 value: 0.078 nM/0.082 nM (membrane/cell-based) [1]; Target: ?-secretase; in vitro: LY-411575 inhibits ?-secretase which can be assessed by the substrates like amyloid precursor protein (APP) and Notch S3 cleavage [1]. MedChem Express HY-50752
      Neuronal Signaling MedChem Express HY-50752
      Neuronal Signaling; MedChem Express HY-50752

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

Density: 1.4±0.1 g/cm3
Boiling Point: 836.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 459.4±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.12
ACD/KOC (pH 5.5): 1026.89
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.11
ACD/KOC (pH 7.4): 1026.80
Polar Surface Area: 99 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 340.3±5.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-022  (Modified Grain method)
    Subcooled liquid VP: 2.57E-018 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):  1.652
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3115
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9286  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0433
 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):  3.43E-016 Pa (2.57E-018 mm Hg)
  Log Koa (Koawin est  ): 17.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+009 
       Octanol/air (Koa) model:  9.2E+004 
   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 =  49.4565 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 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    :  1.565E+005
      Log Koc:  5.194 

 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 = 0.145 (BCF = 1.396)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+014  hours   (9.405E+012 days)
    Half-Life from Model Lake : 2.462E+015  hours   (1.026E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.104           5.19         1000       
   Water     29.1            4.32e+003    1000       
   Soil      70.7            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 1.84e+003 hr

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