ChemSpider 2D Image | AMG 517 | C20H13F3N4O2S

AMG 517

  • Molecular FormulaC20H13F3N4O2S
  • Average mass430.403 Da
  • Monoisotopic mass430.071136 Da
  • ChemSpider ID10609411

More details:

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

172V4FBZ75
659730-32-2 [RN]
Acetamide, N-[4-[[6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl]oxy]-2-benzothiazolyl]- [ACD/Index Name]
AMG 517
AMG-517
N-(4-(6-(4-trifluoromethylphenyl)pyrimidin-4-yloxy)benzothiazol-2-yl)acetamide
N-[4-({6-[4-(Trifluormethyl)phenyl]-4-pyrimidinyl}oxy)-1,3-benzothiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-({6-[4-(Trifluoromethyl)phenyl]-4-pyrimidinyl}oxy)-1,3-benzothiazol-2-yl]acetamide [ACD/IUPAC Name]
N-[4-({6-[4-(Trifluorométhyl)phényl]-4-pyrimidinyl}oxy)-1,3-benzothiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AMG 517 is a potent and selective TRPV1 antagonist, antagonizes capsaicin, proton, and heat activation of TRPV1 with IC50 of 0.76 nM, 0.62 nM and 1.3 nM. MedChem Express
      AMG 517 is a potent and selective TRPV1 antagonist, antagonizes capsaicin, proton, and heat activation of TRPV1 with IC50 of 0.76 nM, 0.62 nM and 1.3 nM.; IC50 value: ~1 nM [1]; Target: TRPV1; in vitro: AMG 517 inhibits CAP- (500 nM), acid- (pH 5.0), or heat-(45 ?C) induced 45Ca2+ influx into human TRPV1-expressing CHO Cells with IC50 of 0.76 nM, 0.62 nM and 1.3 nM. MedChem Express HY-10634
      Ion Channels Tocris Bioscience 5995
      Membrane Tranporter/Ion Channel MedChem Express HY-10634
      Membrane Tranporter/Ion Channel; MedChem Express HY-10634
      Potent TRPV1 antagonist Tocris Bioscience 5995
      Potent TRPV1 antagonist (IC50 = 0.9 nM). Inhibits capsaican-induced flinching and reverses analgesia in an inflammatory pain model in rats. Orally bioavailable. Tocris Bioscience 5995
      Transient Receptor Potential Channels Tocris Bioscience 5995
      TRP Channel MedChem Express HY-10634
      TRPV Tocris Bioscience 5995

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 716.93
ACD/KOC (pH 5.5): 3850.80
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 715.88
ACD/KOC (pH 7.4): 3845.16
Polar Surface Area: 105 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 295.2±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-013  (Modified Grain method)
    Subcooled liquid VP: 8.98E-011 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):  0.1717
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.510E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -14.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4922
 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):  1.2E-008 Pa (8.98E-011 mm Hg)
  Log Koa (Koawin est  ): 19.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  1.12E+007 
   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 =  22.0866 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.811 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    :  6.357E+005
      Log Koc:  5.803 

 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 = 2.962 (BCF = 916.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+013  hours   (1.638E+012 days)
    Half-Life from Model Lake : 4.288E+014  hours   (1.787E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       8.18e-007       11.6         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement