ChemSpider 2D Image | L-748337 | C26H31N3O5S

L-748337

  • Molecular FormulaC26H31N3O5S
  • Average mass497.606 Da
  • Monoisotopic mass497.198456 Da
  • ChemSpider ID8204401

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

244192-94-7 [RN]
Acetamide, N-[[3-[(2S)-2-hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]- [ACD/Index Name]
L-748,337
L-748337
N-(3-{(2S)-2-Hydroxy-3-[(2-{4-[(phenylsulfonyl)amino]phenyl}ethyl)amino]propoxy}benzyl)acetamid [German] [ACD/IUPAC Name]
N-(3-{(2S)-2-Hydroxy-3-[(2-{4-[(phenylsulfonyl)amino]phenyl}ethyl)amino]propoxy}benzyl)acetamide [ACD/IUPAC Name]
N-(3-{(2S)-2-Hydroxy-3-[(2-{4-[(phénylsulfonyl)amino]phényl}éthyl)amino]propoxy}benzyl)acétamide [French] [ACD/IUPAC Name]
N-[3-({(2S)-2-Hydroxy-3-[(2-{4-[(phenylsulfonyl)amino]phenyl}ethyl)amino]propyl}oxy)benzyl]acetamide
(S)-N-(3-(2-hydroxy-3-((4-(phenylsulfonamido)phenethyl)amino)propoxy)benzyl)acetamide
[244192-94-7] [RN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 2760
      Soluble to 100 mM in DMSO and to 25 mM in ethanol Tocris Bioscience 2760
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2760
      Adrenergic Beta-3 Receptors Tocris Bioscience 2760
      Adrenergic Receptors Tocris Bioscience 2760
      Competitive ?3-adrenoceptor antagonist that displays selectivity over ?1 and ?2 receptors (Ki values are 4.0, 204 and 390 nM for ?3-, ?2- and ?1-adrenoceptors respectively). Inhibits cAMP accumulation in response to isoproterenol (IC50 = 6 nM). Reduces iNOS expression, attenuates nitric oxide-induced cell proliferation and induces apoptosis in a melanoma cell line. Tocris Bioscience 2760
      Competitive ?3-adrenoceptor antagonist that displays selectivity over ?1 and ?2 receptors (Ki values are 4.0, 204 and 390 nM for ?3-, ?2- and ?1-adrenoceptors respectively). Inhibits cAMP accumulation in response to isoproterenol (IC50 = 6 nM). Reduces iNOS expression, attenuates nitric oxide-induced cell proliferation and induces apoptosis in a melanoma cell line. Tocris Bioscience 2760
      Competitive beta3-adrenoceptor antagonist that displays selectivity over beta1 and beta2 receptors (Ki values are 4.0, 204 and 390 nM for beta3-, beta2- and beta1-adrenoceptors respectively). Inhibits cAMP accumulation in response to isoproterenol (IC50 = 6 nM). Reduces iNOS expression, attenuates nitric oxide-induced cell proliferation and induces apoptosis in a melanoma cell line. Tocris Bioscience 2760
      Selective ?3 antagonist Tocris Bioscience 2760
      Selective beta3 antagonist Tocris Bioscience 2760

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.16
Polar Surface Area: 125 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 391.2±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-020  (Modified Grain method)
    Subcooled liquid VP: 3.25E-017 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):  10.89
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -21.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3480
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1187  (months      )
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1585
   Biowin6 (MITI Non-Linear Model):   0.0017
 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):  4.33E-015 Pa (3.25E-017 mm Hg)
  Log Koa (Koawin est  ): 23.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+008 
       Octanol/air (Koa) model:  1.07E+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 = 218.1907 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  3.473E+004
      Log Koc:  4.541 

 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 = 0.303 (BCF = 2.009)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+020  hours   (6.88E+018 days)
    Half-Life from Model Lake : 1.801E+021  hours   (7.505E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       3.56e-006       1.18         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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