ChemSpider 2D Image | Begacestat | C9H8ClF6NO3S2

Begacestat

  • Molecular FormulaC9H8ClF6NO3S2
  • Average mass391.738 Da
  • Monoisotopic mass390.953827 Da
  • ChemSpider ID9444364

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Thiophenesulfonamide, 5-chloro-N-[(1S)-3,3,3-trifluoro-1-(hydroxymethyl)-2-(trifluoromethyl)propyl]- [ACD/Index Name]
5-Chlor-N-[(2S)-4,4,4-trifluor-1-hydroxy-3-(trifluormethyl)-2-butanyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-[(1S)-3,3,3-trifluoro-1-(hydroxymethyl)-2- (trifluoromethyl)propyl] thiophene-2-sulfonamide
5-Chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)-2-butanyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
5-Chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluorométhyl)-2-butanyl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
769169-27-9 [RN]
begacestat [Spanish] [INN]
Begacestat [INN] [USAN]
bégacestat [French] [INN]
begacestatum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3666C56BBU [DBID]
8845 [DBID]
GSI-953 [DBID]
UNII:3666C56BBU [DBID]
UNII-3666C56BBU [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4283

    • Bio Activity:

      ?-secretase inhibitor; lowers A?40 and A?42 levels Tocris Bioscience 4283
      ?-secretase inhibitor; selectively inhibits cleavage of amyloid precursor protein (APP) over Notch. Lowers levels of A?42 and A?40 (EC50 values are 12.4 and 14.8 nM respectively in cells expressing hu man recombinant APP). Orally active. Tocris Bioscience 4283
      ?-secretase inhibitor; selectively inhibits cleavage of amyloid precursor protein (APP) over Notch. Lowers levels of A?42 and A?40 (EC50 values are 12.4 and 14.8 nM respectively in cells expressing human recombinant APP). Orally active. Tocris Bioscience 4283
      Enzymes Tocris Bioscience 4283
      Gamma-Secretase Tocris Bioscience 4283
      gamma-secretase inhibitor; lowers Abeta40 and Abeta42 levels Tocris Bioscience 4283
      gamma-secretase inhibitor; selectively inhibits cleavage of amyloid precursor protein (APP) over Notch. Lowers levels of Abeta42 and Abeta40 (EC50 values are 12.4 and 14.8 nM respectively in cells expressing human recombinant APP). Orally active. Tocris Bioscience 4283
      Proteases Tocris Bioscience 4283

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

Density: 1.6±0.1 g/cm3
Boiling Point: 355.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 168.7±30.7 °C
Index of Refraction: 1.478
Molar Refractivity: 67.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.21
ACD/KOC (pH 5.5): 1527.99
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 175.11
ACD/KOC (pH 7.4): 1356.75
Polar Surface Area: 103 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 238.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-008  (Modified Grain method)
    Subcooled liquid VP: 4.78E-007 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):  26.01
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6979  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2172
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0700
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 9.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.00069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.0523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9019 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1922
      Log Koc:  3.284 

 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 = 0.563 (BCF = 3.659)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.406E+005  hours   (1.836E+004 days)
    Half-Life from Model Lake : 4.807E+006  hours   (2.003E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0191          7.8          1000       
   Water     13.2            4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.14e+003 hr

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