ChemSpider 2D Image | SB-408,124 | C19H18F2N4O

SB-408,124

  • Molecular FormulaC19H18F2N4O
  • Average mass356.369 Da
  • Monoisotopic mass356.144867 Da
  • ChemSpider ID3536200

More details:






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

1-(6,8-Difluor-2-methyl-4-chinolinyl)-3-[4-(dimethylamino)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(6,8-Difluoro-2-méthyl-4-quinoléinyl)-3-[4-(diméthylamino)phényl]urée [French] [ACD/IUPAC Name]
1-(6,8-Difluoro-2-methyl-4-quinolinyl)-3-[4-(dimethylamino)phenyl]urea [ACD/IUPAC Name]
1-(6,8-Difluoro-2-methylquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea
Harman
SB-408,124 [Wiki]
SB-408124
Urea, N-(6,8-difluoro-2-methyl-4-quinolinyl)-N'-[4-(dimethylamino)phenyl]- [ACD/Index Name]
[288150-92-5]
1-(6,8-difluoro-2-methylquinolin-4-yl)-3-(4-(dimethylamino)phenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025330-01 [DBID]
Tocris-1963 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1963
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1963
      GPCR/G protein MedChem Express HY-70068
      GPCR/G protein; MedChem Express HY-70068
      Orexin Receptor (OX Receptor) MedChem Express HY-70068
      Orexin Receptors Tocris Bioscience 1963
      Peptide Receptors Tocris Bioscience 1963
      SB408124 is a non-peptide antagonist for OX1 receptor with Ki of 57 nM and 27 nM in both whole cell and membrane, respectively; exhibits 50-fold selectivity over OX2 receptor. MedChem Express
      SB408124 is a non-peptide antagonist for OX1 receptor with Ki of 57 nM and 27 nM in both whole cell and membrane, respectively; exhibits 50-fold selectivity over OX2 receptor.; IC50 Value: 57 nM(Ki); Target: OX1 Receptor; in vitro: SB-408124 binds hypocretin type 1 receptor (HcrtR1) with pKi values of 7.57. MedChem Express HY-70068
      Selective non-peptide orexin OX1 receptor antagonist (Kb values are 21.7 and 1405 nM for human OX1 and OX2 receptors respectively). Blocks orexin-A induced grooming following oral administration in vi vo. Tocris Bioscience 1963
      Selective non-peptide orexin OX1 receptor antagonist (Kb values are 21.7 and 1405 nM for human OX1 and OX2 receptors respectively). Blocks orexin-A induced grooming following oral administration in vivo. Tocris Bioscience 1963
      Selective non-peptide OX1 antagonist Tocris Bioscience 1963

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.0±28.7 °C
Index of Refraction: 1.697
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 71.60
ACD/KOC (pH 5.5): 426.00
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 464.22
ACD/KOC (pH 7.4): 2762.20
Polar Surface Area: 57 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 259.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-010  (Modified Grain method)
    Subcooled liquid VP: 3.55E-008 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):  1.347
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -13.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1927
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2681  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0040  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2984
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4377
 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):  4.73E-006 Pa (3.55E-008 mm Hg)
  Log Koa (Koawin est  ): 18.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  3.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.1933 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.704E+005
      Log Koc:  5.232 

 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 = 2.568 (BCF = 369.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+012  hours   (1.358E+011 days)
    Half-Life from Model Lake : 3.557E+013  hours   (1.482E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       1.98e-008       1.01         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr




                    

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