ChemSpider 2D Image | BCTC | C20H25ClN4O

BCTC

  • Molecular FormulaC20H25ClN4O
  • Average mass372.892 Da
  • Monoisotopic mass372.171692 Da
  • ChemSpider ID8105056

More details:

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

1-Piperazinecarboxamide, 4-(3-chloro-2-pyridinyl)-N-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
393514-24-4 [RN]
4-(3-Chlor-2-pyridinyl)-N-[4-(2-methyl-2-propanyl)phenyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(3-Chloro-2-pyridinyl)-N-[4-(1,1-dimethylethyl)phenyl]-1-piperazinecarboxamide
4-(3-Chloro-2-pyridinyl)-N-[4-(2-methyl-2-propanyl)phenyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(3-Chloro-2-pyridinyl)-N-[4-(2-méthyl-2-propanyl)phényl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
BCTC
MFCD08690556
N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide
[393514-24-4] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      BCTC is a potent and specific inhibitor of transient receptor potential cation channel subfamily M member 8 (TRPM8) in prostate cancer (PCa) DU145 cells.;Target: TRPM8;In vitro: BCTC is a potent and specific antagonist of TRPM8, exerts an anti-tumor effect on the androgen-independent PCa DU145 cells, and the mechanism of how the inhibition functions. BCTC exerts an anti-proliferative effect on DU145 cells and induces tumor suppression through G0/G1 cell cycle arrest, and inhibition of migration and invasion. BCTC demonstrates excellent anti-tumor activity in PCa DU145 cells, and therefore has the potential to become a targeted therapeutic strategy against PCa. [1];In vivo: BCTC is a potent, selective, and orally bioavailable antagonist of rat VR1. BCTC not only blocks the activation of rat VR1 by capsaicin but also by low pH at the native rat VR1 in a skin-nerve preparation. Thus, BCTC has provided us with an opportunity to test our hypothesis that the inhibition of low pH induced MedChem Express HY-19960
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1190
      Ion Channels Tocris Bioscience 3875
      Ion channels/Voltage-gated ion channel/TRP/TRPV Hello Bio HB1190
      Membrane Transporter/Ion Channel; MedChem Express HY-19960
      Orally effective vanilloid receptor 1 (TRPV1 receptor) antagonist. Inhibits acid- and capsaicin-induced activation of rat TRPV1 receptors (IC50 values are 6.0 and 35 nM respectively). Displays analges ic properties in rat models of inflammatory and neuropathic pain. CNS penetrant. Tocris Bioscience 3875
      Orally effective vanilloid receptor 1 (TRPV1 receptor) antagonist. Inhibits acid- and capsaicin-induced activation of rat TRPV1 receptors (IC50 values are 6.0 and 35 nM respectively). Displays analgesic properties in rat models of inflammatory and neuropathic pain. CNS penetrant. Tocris Bioscience 3875
      Potent and selective TRPV1 channel antagonist (IC<sub>50</sub> values are 6.0 and 35 nM for acid- and capsaicin-induced TRPV1 channels respectively). Also potent TRPM8 channel antagonist (IC<sub>50</sub> = 143 nM). Blood brain barrier permeable. Displays analgesic properties. Hello Bio HB1190
      Potent, selective TRPV1 channel antagonist Hello Bio HB1190
      Transient Receptor Potential Channels Tocris Bioscience 3875
      TRP Channel MedChem Express HY-19960
      TRPV Tocris Bioscience 3875
      TRPV1 antagonist Tocris Bioscience 3875

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 252.53
ACD/KOC (pH 5.5): 1230.26
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 973.61
ACD/KOC (pH 7.4): 4743.12
Polar Surface Area: 48 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 303.2±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  0.1953
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1562
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4874  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6842  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3041
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7210
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 18.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  4.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5852 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.773E+004
      Log Koc:  4.990 

 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 = 3.233 (BCF = 1711)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.852E+011  hours   (2.855E+010 days)
    Half-Life from Model Lake : 7.475E+012  hours   (3.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       1.33e-007       2.8          1000       
   Water     2.71            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  16.7            3.89e+004    0          
     Persistence Time: 9.77e+003 hr

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