ChemSpider 2D Image | Intepirdine | C19H19N3O2S

Intepirdine

  • Molecular FormulaC19H19N3O2S
  • Average mass353.438 Da
  • Monoisotopic mass353.119812 Da
  • ChemSpider ID9431746

More details:

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

2IOB2M82HY
3-(benzenesulfonyl)-8-(piperazin-1-yl)quinoline
3-(Phenylsulfonyl)-8-(1-piperazinyl)chinolin [German] [ACD/IUPAC Name]
3-(Phénylsulfonyl)-8-(1-pipérazinyl)quinoléine [French] [ACD/IUPAC Name]
3-(Phenylsulfonyl)-8-(1-piperazinyl)quinoline [ACD/IUPAC Name]
3-(phenylsulfonyl)-8-(piperazin-1-yl)quinoline
607742-69-8 [RN]
GSK-742457
intepirdina [Spanish] [INN]
Intepirdine [USAN] [Wiki]
More...

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

10281 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      5-HT Receptor antagonist TargetMol T1774

    • Bio Activity:

      5-HT Receptor MedChem Express HY-14339
      5-HT6 TargetMol T1774
      GPCR/G protein MedChem Express HY-14339
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14339
      Neuroscience TargetMol T1774
      SB742457 is a highly selective 5-HT6 receptor antagonist with pKi of 9.63; exhibits MedChem Express http://www.medchemexpress.com/MK-5046.html
      SB742457 is a highly selective 5-HT6 receptor antagonist with pKi of 9.63; exhibits >100-fold selectivity over other receptors.; IC50 Value: 9.63 (pKi); Target: 5-HT6 Receptor; SB-742457, a 5-HT6 receptor antagonist, which extends into Alzheimer disease (AD) sufferers further highlights the therapeutic promise of this mechanistic approach. MedChem Express HY-14339
      SB742457 is a highly selective 5-HT6 receptor antagonist with pKi of 9.63; exhibits >100-fold selectivity over other receptors.;IC50 Value: 9.63 (pKi);Target: 5-HT6 ReceptorSB-742457, a 5-HT6 receptor antagonist, which extends into Alzheimer disease (AD) sufferers further highlights the therapeutic promise of this mechanistic approach. Alzheimer's disease is a devastating neurological condition characterized by a progressive decline in cognitive performance accompanied by behavioral and psychological syndromes, such as depression and psychosis. With the subsequent development of selective 5-HT6 receptor antagonists, preclinical studies in rodents and primates have elucidated the function of this receptor subtype in more detail. It is increasingly clear that blockade of 5-HT6 receptors leads to an improvement of cognitive performance in a wide variety of learning and memory paradigms and also results in anxiolytic and antidepressant-like activity. SB-742457 is generally safe and we MedChem Express HY-14339

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 31.20
Polar Surface Area: 71 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 273.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-011  (Modified Grain method)
    Subcooled liquid VP: 5.33E-009 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):  133.4
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3769.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -14.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6559
   Biowin2 (Non-Linear Model)     :   0.2101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2098  (months      )
   Biowin4 (Primary Survey Model) :   3.0980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2777
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 17.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  1.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6736 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.96E+005
      Log Koc:  5.598 

 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 = 1.693 (BCF = 49.32)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+013  hours   (6.855E+011 days)
    Half-Life from Model Lake : 1.795E+014  hours   (7.479E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       8.34e-008       1.92         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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