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Search term: WYJCYXOCHXWTHG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Palosuran | C25H30N4O2

Palosuran

  • Molecular FormulaC25H30N4O2
  • Average mass418.531 Da
  • Monoisotopic mass418.236877 Da
  • ChemSpider ID8348785

More details:

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

1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea
1-[2-(4-Benzyl-4-hydroxy-1-piperidinyl)ethyl]-3-(2-methyl-4-chinolinyl)harnstoff [German] [ACD/IUPAC Name]
1-[2-(4-Benzyl-4-hydroxy-1-pipéridinyl)éthyl]-3-(2-méthyl-4-quinoléinyl)urée [French] [ACD/IUPAC Name]
1-[2-(4-Benzyl-4-hydroxy-1-piperidinyl)ethyl]-3-(2-methyl-4-quinolinyl)urea [ACD/IUPAC Name]
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea
540769-28-6 [RN]
palosuran [French] [INN]
Palosuran [INN]
palosurán [Spanish] [INN]
palosuranum [Latin] [INN]
More...

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

8425 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      GPR antagonist TargetMol T2058

    • Bio Activity:

      GPCR/G protein MedChem Express HY-10655
      GPCR/G Protein TargetMol T2058
      GPCR/G protein; MedChem Express HY-10655
      Palosuran (ACT-058362) is a new potent and specific antagonist of the human UT receptor with an IC50 of 3.6?0.2 nM. MedChem Express HY-10655
      Palosuran (ACT-058362) is a new potent and specific antagonist of the human UT receptor with an IC50 of 3.6?0.2 nM. ;IC50 Value: 3.6?0.2 nM [1];Target: Urotensin Receptor (GPR14);In vitro: Palosuran inhibited 125I-U-II binding to human UT receptors in membrane preparations from CHO cells carrying the human UT receptors almost as potently as cold U-II, with an IC50 of 3.6 ? 0.2 nM. On cells, the inhibitory binding potency of palosuran against human UT receptor was lower than on membranes (IC50 = 46.2 ? 13 nM on TE 671 cells and 86 ? 30 nM on recombinant CHO cells). Compared with the human UT receptor, the binding inhibitory potency of palosuran against the rat UT receptor was lower in membrane preparation (400-fold), as well as in cells (>120-fold) [1].;In vivo: Long-term treatment of streptozotocin-induced diabetic rats with palosuran improved survival, increased insulin, and slowed the increase in glycemia, glycosylated hemoglobin, and serum lipids. Furthermore, palosuran increas MedChem Express HY-10655
      Palosuran (ACT-058362) is a new potent and specific antagonist of the human UT receptor with an IC50 of 3.6±0.2 nM. MedChem Express http://www.medchemexpress.com/MK-6892.html
      Urotensin Receptor MedChem Express HY-10655
      Urotensin Receptor (GPR14) TargetMol T2058

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.5±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 96.96
ACD/KOC (pH 7.4): 612.43
Polar Surface Area: 77 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 338.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-016  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  2.181
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.010E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -20.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6703  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3046
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2308
 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):  1.25E-011 Pa (9.4E-014 mm Hg)
  Log Koa (Koawin est  ): 23.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+005 
       Octanol/air (Koa) model:  1.28E+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 = 245.3997 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 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    :  4.612E+005
      Log Koc:  5.664 

 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 = 2.034 (BCF = 108.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.216E+018  hours   (3.007E+017 days)
    Half-Life from Model Lake : 7.872E+019  hours   (3.28E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       5.05e-009       1.05         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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