ChemSpider 2D Image | 7XI927X82B | C25H29N5O

7ξ927X82B

  • Molecular FormulaC25H29N5O
  • Average mass415.531 Da
  • Monoisotopic mass415.237213 Da
  • ChemSpider ID9467918

More details:






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

1-(3-{2-[4-(2-Methyl-5-chinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(3-{2-[4-(2-Méthyl-5-quinoléinyl)-1-pipérazinyl]éthyl}phényl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone [ACD/IUPAC Name]
2-Imidazolidinone, 1-[3-[2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl]phenyl]- [ACD/Index Name]
7ξ927X82B
844903-58-8 [RN]
GSK-163090
1-(3-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethyl)phenyl)imidazolidin-2-one
1-(3-{2-[4-(2-METHYLQUINOLIN-5-YL)PIPERAZIN-1-YL]ETHYL}PHENYL)IMIDAZOLIDIN-2-ONE
1-?[3-?[2-?[4-?(2-?methyl-?5-?quinolinyl)?-?1-?piperazinyl]?ethyl]?phenyl]?- 2-?Imidazolidinone
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      5-HT Receptor MedChem Express HY-14348
      5-HT Receptor Dopamine Receptor MedChem Express HY-14348
      GPCR/G protein MedChem Express HY-14348
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14348
      GSK163090 is a potent, selective, and orally active 5-HT1A/B/D receptor antagonist with pKi of 9.4/8.5/9.7, and 6.3/6.7 for 5-HT1A/B/D, and dopamine D2/D3, respectively.; IC50 value: 9.4/8.5/9.7 (pKi) [1]; Target: 5-HT ; in vitro: GSK163090 demonstrates clear dose-dependent inhibition of the 8-OH-DPAT-induced hyperlocomotor activity (hLMA), with ED50 values ranging from 0.03 to 1 mg/kg. MedChem Express HY-14348
      GSK163090 is a potent, selective, and orally active 5-HT1A/B/D receptor antagonist with pKi of 9.4/8.5/9.7, and 6.3/6.7 for 5-HT1A/B/D, and dopamine D2/D3, respectively.;IC50 value: 9.4/8.5/9.7 (pKi) [1];Target: 5-HT ;In vitro: GSK163090 demonstrates clear dose-dependent inhibition of the 8-OH-DPAT-induced hyperlocomotor activity (hLMA), with ED50 values ranging from 0.03 to 1 mg/kg. GSK163090 was devoid of agonist activity at R1 receptors, but rather it demonstrated amoderate functional antagonismof the phenylephrineinduced contraction of rabbit aorta (pIC50=6.9). [1];In vivo: Fromamong these analogues, the cyclic urea derivative, GSK163090, emerged due to its low hERG affinity and excellent in vitro DMPK profile. The superior quality of GSK163090 was further highlighted by its commendable in vivo pharmacokineticprofile in rat and its outstanding activity in the 5-HT1A PD model, where 50% efficacy was achieved at a blood concentration of 3 ng/mL. On the basis of these results MedChem Express HY-14348

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 21.09
ACD/KOC (pH 7.4): 215.68
Polar Surface Area: 52 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 341.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  3.564
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -16.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2485
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5352  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4663
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3601
 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):  6.01E-009 Pa (4.51E-011 mm Hg)
  Log Koa (Koawin est  ): 20.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  499 
       Octanol/air (Koa) model:  4.5E+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 = 358.5872 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.476 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    :  1.321E+006
      Log Koc:  6.121 

 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 = 1.858 (BCF = 72.18)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.278E+015  hours   (1.782E+014 days)
    Half-Life from Model Lake : 4.667E+016  hours   (1.944E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.87e-008       0.716        1000       
   Water     5.31            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr




                    

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