ChemSpider 2D Image | DBZ | C26H23F2N3O3

DBZ

  • Molecular FormulaC26H23F2N3O3
  • Average mass463.476 Da
  • Monoisotopic mass463.170746 Da
  • ChemSpider ID9628878

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

209984-56-5 [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- [ACD/Index Name]
DBZ
N2-[(3,5-Difluorophenyl)acetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide [ACD/IUPAC Name]
N2-[(3,5-Difluorphenyl)acetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamid [German] [ACD/IUPAC Name]
N2-[2-(3,5-Difluorophényl)acétyl]-N-[(7S)-5-méthyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azépin-7-yl]-L-alaninamide [French] [ACD/IUPAC Name]
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]-N-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-propionamide
?-Secretase Inhibitor DBZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      γ-secretase and Notch pathway inhibitor. Stimulates iPSC formation. Hello Bio [HB3419]
      ?-secretase inhibitor; inhibits Notch pathway Tocris Bioscience 4489
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB3419]
      Cell process/Stem cells/Dedifferentiation Hello Bio [HB3419]
      Enzymes Tocris Bioscience 4489
      Enzymes/Protease / Peptidase/Secretase/γ Hello Bio [HB3419]
      Gamma-Secretase Tocris Bioscience 4489
      gamma-secretase inhibitor; inhibits Notch pathway Tocris Bioscience 4489
      Inhibitor of ?-secretase. Blocks Notch cleavage (IC50< 2 nM) in a cell-based assay; inhibits the Notch pathway. Stimulates the formation of human iPSCs from human keratinocytes. Tocris Bioscience 4489
      Inhibitor of gamma-secretase. Blocks Notch cleavage (IC50< 2 nM) in a cell-based assay; inhibits the Notch pathway. Stimulates the formation of human iPSCs from human keratinocytes. Tocris Bioscience 4489
      Proteases Tocris Bioscience 4489

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

Density: 1.4±0.1 g/cm3
Boiling Point: 801.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 438.4±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.67
ACD/KOC (pH 5.5): 1720.76
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.67
ACD/KOC (pH 7.4): 1720.76
Polar Surface Area: 79 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 342.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-017  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.4432
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.146E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -14.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4080
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3310
 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):  8.63E-012 Pa (6.47E-014 mm Hg)
  Log Koa (Koawin est  ): 17.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+005 
       Octanol/air (Koa) model:  8.85E+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 =  45.2683 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.835 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    :  3.065E+006
      Log Koc:  6.486 

 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 = 1.402 (BCF = 25.23)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.463E+013  hours   (1.443E+012 days)
    Half-Life from Model Lake : 3.778E+014  hours   (1.574E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00287         5.67         1000       
   Water     9.29            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.43e+003 hr

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