ChemSpider 2D Image | L006235 | C24H30N6O2S

L006235

  • Molecular FormulaC24H30N6O2S
  • Average mass466.599 Da
  • Monoisotopic mass466.215088 Da
  • ChemSpider ID8088032

More details:

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

294623-49-7 [RN]
Benzamide, N-[1-[[(cyanomethyl)amino]carbonyl]cyclohexyl]-4-[2-(4-methyl-1-piperazinyl)-4-thiazolyl]- [ACD/Index Name]
L-006,235
L006235
N-(1-(((cyanomethyl)amino)carbonyl)cyclohexyl)-4-(2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl)benzamide
N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(2-(4-methylpiperazin-1-yl)thiazol-4-yl)benzamide
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
N-{1-[(Cyanmethyl)carbamoyl]cyclohexyl}-4-[2-(4-methyl-1-piperazinyl)-1,3-thiazol-4-yl]benzamid [German] [ACD/IUPAC Name]
N-{1-[(Cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(4-methyl-1-piperazinyl)-1,3-thiazol-4-yl]benzamide [ACD/IUPAC Name]
N-{1-[(Cyanométhyl)carbamoyl]cyclohexyl}-4-[2-(4-méthyl-1-pipérazinyl)-1,3-thiazol-4-yl]benzamide [French] [ACD/IUPAC Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cathepsin Tocris Bioscience 3066
      Enzymes Tocris Bioscience 3066
      Potent cathepsin K inhibitor Tocris Bioscience 3066
      Potent, reversible cathepsin K inhibitor (IC50 = 0.25 nM) that displays > 4000-fold selectivity over cathepsins B, L and S. Displays reduced selectivity in cell-based assays possibly due to lysosomal accumulation. Reduces collagen breakdown and promotes bone deposition in vivo. Orally active and has intrinsic fluorescence. Tocris Bioscience 3066
      Potent, reversible cathepsin K inhibitor (IC50 = 0.25 nM) that displays > 4000-fold selectivity over cathepsins B, L and S. Displays reduced selectivity in cell-based assays possibly due to lysosomal accumulation. Reduces collagen breakdown and promotes bone deposition in vivo. Orally active and has intrinsic fluorescence. Tocris Bioscience 3066
      Proteases Tocris Bioscience 3066

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.84
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 85.78
Polar Surface Area: 130 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 354.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-018  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  3.097
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5769e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.663E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -21.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6583
   Biowin2 (Non-Linear Model)     :   0.5598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1847
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3945
 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):  1.48E-012 Pa (1.11E-014 mm Hg)
  Log Koa (Koawin est  ): 24.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+006 
       Octanol/air (Koa) model:  3.16E+011 
   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 = 136.5009 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 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    :  1.136E+004
      Log Koc:  4.055 

 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 = 1.385 (BCF = 24.25)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+020  hours   (5.41E+018 days)
    Half-Life from Model Lake : 1.417E+021  hours   (5.902E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       5.19e-009       1.88         1000       
   Water     9.39            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 5.51e+003 hr

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