ChemSpider 2D Image | Resiquimod | C17H22N4O2

Resiquimod

  • Molecular FormulaC17H22N4O2
  • Average mass314.382 Da
  • Monoisotopic mass314.174286 Da
  • ChemSpider ID140330

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

1-[4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]chinolin-1-yl]-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1-[4-Amino-2-(éthoxyméthyl)-1H-imidazo[4,5-c]quinoléin-1-yl]-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1-[4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methyl-2-propanol [ACD/IUPAC Name]
1-[4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
144875-48-9 [RN]
1H-imidazo[4,5-c]quinoline-1-ethanol, 4-amino-2-(ethoxymethyl)-α,α-dimethyl- [ACD/Index Name]
4-amino-2-(ethoxymethyl)-a,a-dimethyl-1h-imidazo[4,5-c]quinoline-1-ethanol
7937
resiquimod [Spanish] [INN]
Resiquimod [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VML 600 [DBID]
AIDS211095 [DBID]
AIDS-211095 [DBID]
CHEBI:36706 [DBID]
R 848 [DBID]
R-848 [DBID]
S 28463 [DBID]
S-28463 [DBID]
VML-600 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 4536
      Immunology/Inflammation MedChem Express HY-13740
      Immunology/Inflammation; MedChem Express HY-13740
      Resiquimod (R-848; S28463) is a potent synthetic agonist of TLR7/TLR8 that possesses antiviral and antitumoral activities. MedChem Express http://www.medchemexpress.com/roquinimex.html, HY-13740
      Toll-like Receptor (TLR) MedChem Express HY-13740
      Toll-like receptor 7 (TLR7) agonist Tocris Bioscience 4536
      Toll-like receptor 7 (TLR7) agonist. Induces upregulation of IL-6, IL-12, IFN-? and iNOS expression in mouse bone marrow-derived macrophages (BMMs). Inhibits RANKL-induced osteoclast differentiation i n mouse BMMs and human peripheral blood monocytes. Pro-inflammatory and antiviral. Tocris Bioscience 4536
      Toll-like receptor 7 (TLR7) agonist. Induces upregulation of IL-6, IL-12, IFN-? and iNOS expression in mouse bone marrow-derived macrophages (BMMs). Inhibits RANKL-induced osteoclast differentiation in mouse BMMs and human peripheral blood monocytes. Also promotes the differentiation of MDSCs into macrophages and dendritic cells. Proinflammatory and antiviral. Tocris Bioscience 4536
      Toll-like receptor 7 (TLR7) agonist. Induces upregulation of IL-6, IL-12, IFN-gamma and iNOS expression in mouse bone marrow-derived macrophages (BMMs). Inhibits RANKL-induced osteoclast differentiation in mouse BMMs and human peripheral blood monocytes. Also promotes the differentiation of MDSCs into macrophages and dendritic cells. Proinflammatory and antiviral. Tocris Bioscience 4536
      Toll-like Receptors Tocris Bioscience 4536

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.6±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 15.97
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 28.57
ACD/KOC (pH 7.4): 347.58
Polar Surface Area: 86 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 244.3±7.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  21.6
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3257e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.179E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1672
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1487  (months      )
   Biowin4 (Primary Survey Model) :   3.1226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2345
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6090
 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):  3.17E-009 Pa (2.38E-011 mm Hg)
  Log Koa (Koawin est  ): 18.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  945 
       Octanol/air (Koa) model:  7.83E+005 
   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 =  49.6884 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 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    :  470.6
      Log Koc:  2.673 

 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 = 0.707 (BCF = 5.09)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+015  hours   (8.35E+013 days)
    Half-Life from Model Lake : 2.186E+016  hours   (9.11E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.26e-007       5.17         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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