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ChemSpider 2D Image | Mibampator | C21H30N2O4S2

Mibampator

  • Molecular FormulaC21H30N2O4S2
  • Average mass438.604 Da
  • Monoisotopic mass438.164703 Da
  • ChemSpider ID8065037

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Propanesulfonamide, N-[(2R)-2-[4'-[2-[(methylsulfonyl)amino]ethyl][1,1'-biphenyl]-4-yl]propyl]- [ACD/Index Name]
375345-95-2 [RN]
A9V5BW73UU
Mibampator [INN] [USAN]
Mibampator [Spanish] [INN]
Mibampator [French] [INN]
Mibampatorum [Latin] [INN]
N-[(2R)-2-(4'-{2-[(Methylsulfonyl)amino]ethyl}-4-biphenylyl)propyl]-2-propanesulfonamide [ACD/IUPAC Name]
N-[(2R)-2-(4'-{2-[(Méthylsulfonyl)amino]éthyl}-4-biphénylyl)propyl]-2-propanesulfonamide [French] [ACD/IUPAC Name]
N-[(2R)-2-(4'-{2-[(Methylsulfonyl)amino]ethyl}-4-biphenylyl)propyl]-2-propansulfonamid [German] [ACD/IUPAC Name]
More...

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

9260 [DBID]
LY451395 [DBID]
LY 451395 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AMPAR MedChem Express HY-10934
      LY451395(Mibampator) is a potent and highly selective potentiator of the AMPA receptors. MedChem Express
      LY451395(Mibampator) is a potent and highly selective potentiator of the AMPA receptors.; IC50 value:; Target: AMPA receptor potentiator; in vitro: ; in vivo: Incubation of LY451395 with Actinoplanes missouriensis NRRL B3342 generated several metabolites that were previously detected in the in vivo metabolism studies of the preclinical species [1]. MedChem Express HY-10934
      LY451395(Mibampator) is a potent and highly selective potentiator of the AMPA receptors.;IC50 value:;Target: AMPA receptor potentiator;In vitro: ;In vivo: Incubation of LY451395 with Actinoplanes missouriensis NRRL B3342 generated several metabolites that were previously detected in the in vivo metabolism studies of the preclinical species [1]. LY404187 and LY451395 reverses the central effects of an acutely intoxicating dose of ethanol in the rat. LY451395 significantly and dose-dependently reversed ethanol-induced deficits in both motor coordination and disruptions in an operant task where animals were trained to press a lever for food reward [2]. MedChem Express HY-10934
      Membrane Tranporter/Ion Channel MedChem Express HY-10934
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-10934

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.4±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.54
ACD/KOC (pH 5.5): 1049.07
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.50
ACD/KOC (pH 7.4): 1048.69
Polar Surface Area: 109 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 363.7±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  0.3892
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6481
   Biowin2 (Non-Linear Model)     :   0.1125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0802  (months      )
   Biowin4 (Primary Survey Model) :   3.0779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5426
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5627
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 13.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8008 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.577 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    :  5.507E+005
      Log Koc:  5.741 

 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 = 2.595 (BCF = 393.9)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+008  hours   (6.2E+006 days)
    Half-Life from Model Lake : 1.623E+009  hours   (6.764E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0724          5.16         1000       
   Water     10.6            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  6.24            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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