ChemSpider 2D Image | 1-{4-[(6,7-Dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl}-3-[1-(1,3-thiazol-2-yl)ethyl]urea | C24H24N4O5S

1-{4-[(6,7-Dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl}-3-[1-(1,3-thiazol-2-yl)ethyl]urea

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID8045470

More details:

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

1-{4-[(6,7-Dimethoxy-4-chinolinyl)oxy]-2-methoxyphenyl}-3-[1-(1,3-thiazol-2-yl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-{4-[(6,7-Diméthoxy-4-quinoléinyl)oxy]-2-méthoxyphényl}-3-[1-(1,3-thiazol-2-yl)éthyl]urée [French] [ACD/IUPAC Name]
1-{4-[(6,7-Dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl}-3-[1-(1,3-thiazol-2-yl)ethyl]urea [ACD/IUPAC Name]
1-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-2-methoxyphenyl}-3-[1-(1,3-thiazol-2-yl)ethyl]urea
623142-96-1 [RN]
N-(4-((6,7-dimethoxy-4-quinolyl)oxy)-2-methoxyphenyl)-N'-(1-(1,3-thiazole-2-yl)ethyl)urea
Urea, N-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl]-N'-[1-(2-thiazolyl)ethyl]- [ACD/Index Name]
[623142-96-1] [RN]
1-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea
1-(4-(6,7-Dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea
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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:

      c-Fms MedChem Express HY-10408
      c-Fms inhibitor; suppresses osteolysis and osteoclast accumulation Tocris Bioscience 4481
      Enzyme-Linked Receptors Tocris Bioscience 4481
      Inhibitor of c-Fms tyrosine kinase (M-CSFR, CSF1R) (IC50 values are 2, 12, 217 and 451 nM for c-Fms, VEGFR-2, PDGFR? and c-Kit respectively). Does not inhibit Flt3, EGFR or c-Src. Suppresses osteoclas t differentiation and osteolysis in a rat bone metastasis model. Tocris Bioscience 4481
      Inhibitor of c-Fms tyrosine kinase (M-CSFR, CSF1R) (IC50 values are 2, 12, 217 and 451 nM for c-Fms, VEGFR-2, PDGFR? and c-Kit respectively). Does not inhibit Flt3, EGFR or c-Src. Suppresses osteoclast differentiation and osteolysis in a rat bone metastasis model. Tocris Bioscience 4481
      Inhibitor of c-Fms tyrosine kinase (M-CSFR, CSF1R) (IC50 values are 2, 12, 217 and 451 nM for c-Fms, VEGFR-2, PDGFRbeta and c-Kit respectively). Does not inhibit Flt3, EGFR or c-Src. Suppresses osteoclast differentiation and osteolysis in a rat bone metastasis model. Tocris Bioscience 4481
      Ki-20227 is a highly selective c-Fms tyrosine kinase(CSF1R) inhibitor with IC50 value of 2 nM; 6 fold and > 100 fold selectivity over VEGFR2(IC50=12 nM) and c-Kit/PDGFR?(IC50=451/217 nM), respectively.; IC50 value: ; Target: CSF1R; in vitro: Ki20227 did not inhibit other kinases tested, such as fms-like tyrosine kinase-3, epidermal growth factor receptor, or c-Src (c-src proto-oncogene product). MedChem Express HY-10408
      Other RTKs Tocris Bioscience 4481
      Protein Tyrosine Kinase/RTK MedChem Express HY-10408
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10408
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 4481

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 119.66
ACD/KOC (pH 5.5): 809.86
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 311.17
ACD/KOC (pH 7.4): 2105.99
Polar Surface Area: 132 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 361.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.72E-012 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):  0.233
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.359 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 :   1.95E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -21.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0464
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9048  (months      )
   Biowin4 (Primary Survey Model) :   3.4629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4041
 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):  4.96E-010 Pa (3.72E-012 mm Hg)
  Log Koa (Koawin est  ): 25.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+003 
       Octanol/air (Koa) model:  5.22E+012 
   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 = 279.6268 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.541 Min
   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    :  1.975E+006
      Log Koc:  6.296 

 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 = 2.557 (BCF = 360.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.582E+019  hours   (2.742E+018 days)
    Half-Life from Model Lake :  7.18E+020  hours   (2.992E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.32e-011       0.918        1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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