ChemSpider 2D Image | Balicatib | C23H33N5O2

Balicatib

  • Molecular FormulaC23H33N5O2
  • Average mass411.540 Da
  • Monoisotopic mass411.263428 Da
  • ChemSpider ID8377195

More details:

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

354813-19-7 [RN]
balicatib [Spanish] [INN]
balicatib [French] [INN]
Balicatib [INN]
balicatibum [Latin] [INN]
Benzamide, N-[1-[[(cyanomethyl)amino]carbonyl]cyclohexyl]-4-(4-propyl-1-piperazinyl)- [ACD/Index Name]
N-{1-[(Cyanmethyl)carbamoyl]cyclohexyl}-4-(4-propyl-1-piperazinyl)benzamid [German] [ACD/IUPAC Name]
N-{1-[(Cyanomethyl)carbamoyl]cyclohexyl}-4-(4-propyl-1-piperazinyl)benzamide [ACD/IUPAC Name]
N-{1-[(Cyanométhyl)carbamoyl]cyclohexyl}-4-(4-propyl-1-pipérazinyl)benzamide [French] [ACD/IUPAC Name]
N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(4-propylpiperazin-1-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Target Organs:

      Cathepsin K inhibitor TargetMol T1850

    • Bio Activity:

      Balicatib(AAE-581) is a potent and selective inhibitor of cathepsin K; 10-100 fold more potent in cell-based enzyme occupancy assays than against cathepsin B, L, and S. MedChem Express
      Balicatib(AAE-581) is a potent and selective inhibitor of cathepsin K; 10-100 fold more potent in cell-based enzyme occupancy assays than against cathepsin B, L, and S.;IC50 value:;Target: cathepsin K;The cathepsin K inhibitor AAE-581 (balicatib) as the most advanced of them passed Phase II clinical trials in 2005. Eighty adult female Macaca fascicularis underwent bilateral ovariectomies and were dosed twice daily by oral gavage with balicatib at 0, 3, 10, and 50 mg/kg for 18 months (groups O, L, M, H, respectively). Approximately 1 month after treatment initiation, the 50 mg/kg dose was decreased to 30 mg/kg. Twenty animals underwent sham-ovariectomies (group S). Bone mass was measured at 3-6 month intervals. At 18 months, vertebra and femur were collected for histomorphometry. MedChem Express HY-15100
      Cathepsin Tocris Bioscience 5585
      Cathepsin MedChem Express HY-15100
      Cathepsin K TargetMol T1850
      Enzyme TargetMol T1850
      Enzymes Tocris Bioscience 5585
      Metabolism/Protease; MedChem Express HY-15100
      Potent and selective cathepsin K inhibitor Tocris Bioscience 5585
      Potent and selective cathepsin K inhibitor (IC50 values are 1.4, 56 and 480 nM for human, rat and mouse cathepsin K, respectively). Exhibits >300-fold selectivity for cathepsin K over cathepsins L, B and S. Long term supratherapeutic dosing increases tissue levels of cathepsins L and B in rats. Tocris Bioscience 5585
      Potent and selective cathepsin K inhibitor (IC50 values are 1.4, 56 and 480 nM for human, rat and mouse cathepsin K, respectively). Exhibits >300-fold selectivity for cathepsin K over cathepsins L, B and S. Long term supratherapeutic dosing increases tissue levels of cathepsins L and B in rats. Tocris Bioscience 5585
      Proteases Tocris Bioscience 5585

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

Density: 1.2±0.1 g/cm3
Boiling Point: 687.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.5±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 47.43
Polar Surface Area: 88 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 345.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-012 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):  19.56
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7092e+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 :   3.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.001E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -16.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6845
   Biowin2 (Non-Linear Model)     :   0.7354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3772  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0697
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2471
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 19.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  2.9E+006 
   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 = 273.7618 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.131 Min
   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    :  1976
      Log Koc:  3.296 

 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 = 0.975 (BCF = 9.445)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.783E+015  hours   (1.576E+014 days)
    Half-Life from Model Lake : 4.127E+016  hours   (1.719E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       9.83e-007       0.938        1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

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