ChemSpider 2D Image | LUF6000 | C22H20Cl2N4

LUF6000

  • Molecular FormulaC22H20Cl2N4
  • Average mass411.327 Da
  • Monoisotopic mass410.106506 Da
  • ChemSpider ID9886004

More details:

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

2-Cyclohexyl-N-(3,4-dichlorophényl)-3H-imidazo[4,5-c]quinoléin-4-amine [French] [ACD/IUPAC Name]
2-Cyclohexyl-N-(3,4-dichlorophenyl)-3H-imidazo[4,5-c]quinolin-4-amine [ACD/IUPAC Name]
2-Cyclohexyl-N-(3,4-dichlorphenyl)-3H-imidazo[4,5-c]chinolin-4-amin [German] [ACD/IUPAC Name]
3H-Imidazo[4,5-c]quinolin-4-amine, 2-cyclohexyl-N-(3,4-dichlorophenyl)- [ACD/Index Name]
890087-21-5 [RN]
LUF6000
N-(3,4-dichlorophenyl)-2-cyclohexyl-1H-imidazo(4,5-c)quinolin-4-amine
(2-cyclohexyl-3H-imidazo[4,5-c]-quinolin-4-yl)-(3,4-dichlorophenyl)amine
2-Cyclohexyl-N-(3,4-dichlorophenyl)-1H-imidazo[4,5-c]quinolin-4-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475346/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Adenosine Receptor MedChem Express HY-13236
      GPCR/G protein MedChem Express HY-13236
      GPCR/G protein; MedChem Express HY-13236
      LUF6000 is an allosteric modulator of the human A3 adenosine receptor (AR). MedChem Express http://www.medchemexpress.com/luf6000.html, HY-13236
      LUF6000 is an allosteric modulator of the human A3 adenosine receptor (AR). ;IC50 value: ;Target: A3 adenosine receptor LUF6000 was found to be an allosteric enhancer of Emax of structurally diverse agonists at the A3 AR, being more effective for low-Emax agonists than for high-Emax agonists. LUF6000 exerted an Emax-enhancing effect at a concentration of 0.1 microM or higher, and was shown to increase the Emax of Cl-IB-MECA and other low-efficacy agonists to a larger extent than that of the high-efficacy agonist NECA. Interestingly, LUF6000 converted a nucleoside A3 AR antagonist MRS542, but not a non-nucleoside antagonist MRS1220, into an agonist. MedChem Express HY-13236

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.2±31.5 °C
Index of Refraction: 1.733
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 597.85
ACD/KOC (pH 5.5): 1039.75
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 19167.82
ACD/KOC (pH 7.4): 33335.85
Polar Surface Area: 54 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 293.6±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  9.12e-005
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0078
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7467  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5105
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5957
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 19.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  1.6E+007 
   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 =  77.6011 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.654 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    :  1.441E+006
      Log Koc:  6.159 

 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 = 4.220 (BCF = 1.66e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+011  hours   (4.899E+009 days)
    Half-Life from Model Lake : 1.283E+012  hours   (5.344E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00105         3.31         1000       
   Water     0.626           4.32e+003    1000       
   Soil      52              8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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