ChemSpider 2D Image | SB-705498 | C17H16BrF3N4O

SB-705498

  • Molecular FormulaC17H16BrF3N4O
  • Average mass429.234 Da
  • Monoisotopic mass428.045959 Da
  • ChemSpider ID8086137

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
1-(2-Bromophenyl)-3-{(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}urea [ACD/IUPAC Name]
1-(2-Bromophényl)-3-{(3R)-1-[5-(trifluorométhyl)-2-pyridinyl]-3-pyrrolidinyl}urée [French] [ACD/IUPAC Name]
1-(2-bromophenyl)-3-{(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}urea
1-(2-Bromphenyl)-3-{(3R)-1-[5-(trifluormethyl)-2-pyridinyl]-3-pyrrolidinyl}harnstoff [German] [ACD/IUPAC Name]
501951-42-4 [RN]
SB-705498
T74V9O0Y2W
Urea, N-(2-bromophenyl)-N'-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl]- [ACD/Index Name]
(R)-1-(2-bromophenyl)-3-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)urea
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-10633
      Membrane Tranporter/Ion Channel; MedChem Express HY-10633
      SB-705498 is a potent, selective and orally bioavailable transient receptor potential vanilloid 1 (TRPV1) receptor antagonist with a pIC50 of 7.1. MedChem Express http://www.medchemexpress.com/AMG-517.html, HY-10633
      SB-705498 is a potent, selective and orally bioavailable transient receptor potential vanilloid 1 (TRPV1) receptor antagonist with a pIC50 of 7.1. ;IC50 value: 7.1 (pIC50);Target: TRPV1SB-705498 potently inhibits capsaicin-induced activation of human TRPV1 expressed in 1321N1 cells or HEK293 cells with apparent pKi of 7.5 or 7.6, respectively. Coapplication of 100 nM SB-705498 rapidly, completely and reversibly inhibits hTRPV1 expressed in HEK293 cells. Compared with placebo, SB-705498 reduced the area of capsaicin-evoked flare (P=0.0047). The heat pain threshold on non-sensitised skin was elevated following SB-705498 (estimated difference from placebo [95% confidence intervals]: 1.3 degrees C [0.07,2.53], P=0.019). Following capsaicin sensitisation, the heat pain threshold and tolerance were similar between SB-705498 and placebo. However, SB-705498 increased heat pain tolerance at the site of UVB-evoked inflammation (estimated difference from placebo: 0.93 degrees C [0.25,1.6], P MedChem Express HY-10633
      TRP Channel MedChem Express HY-10633

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

Density: 1.6±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 540.72
ACD/KOC (pH 5.5): 3051.82
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 601.36
ACD/KOC (pH 7.4): 3394.09
Polar Surface Area: 57 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 269.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-010  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.2312
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3612 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 :   1.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4474
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1327  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4938  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3351
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5863
 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):  1.03E-005 Pa (7.75E-008 mm Hg)
  Log Koa (Koawin est  ): 17.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  1.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0977 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.274E+005
      Log Koc:  5.105 

 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 = 2.852 (BCF = 711.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.702E+011  hours   (2.792E+010 days)
    Half-Life from Model Lake : 7.311E+012  hours   (3.046E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       4.65e-008       6.4          1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.85            3.89e+004    0          
     Persistence Time: 8.72e+003 hr

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