ChemSpider 2D Image | PQ401 | C18H16ClN3O2

PQ401

  • Molecular FormulaC18H16ClN3O2
  • Average mass341.792 Da
  • Monoisotopic mass341.093109 Da
  • ChemSpider ID7828221

More details:

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

1-(5-Chlor-2-methoxyphenyl)-3-(2-methyl-4-chinolinyl)harnstoff [German] [ACD/IUPAC Name]
1-(5-Chloro-2-méthoxyphényl)-3-(2-méthyl-4-quinoléinyl)urée [French] [ACD/IUPAC Name]
1-(5-Chloro-2-methoxyphenyl)-3-(2-methyl-4-quinolinyl)urea [ACD/IUPAC Name]
1-(5-Chloro-2-methoxyphenyl)-3-(2-methylquinolin-4-yl)urea
196868-63-0 [RN]
2N3LV83S8J
IGF-1R Inhibitor II
MFCD00160558 [MDL number]
N-(5-Chloro-2-methoxyphenyl)-N'-(2-methylquinolin-4-yl)urea
PQ 401
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P0113_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      IGF-1R inhibitor TargetMol T2085

    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 2768
      IGF-1R MedChem Express HY-13686
      IGF-1R TargetMol T2085
      IGF1R inhibitor Tocris Bioscience 2768
      Insulin and insulin-like Receptors Tocris Bioscience 2768
      Insulin-like growth factor receptor (IGF1R) inhibitor. Suppresses IGF-stimulated IGF-IR autophosphorylation with an IC50 value of 12 ?M. Inhibits growth of MCF-7 breast cancer cells in vitro and in vi vo. Tocris Bioscience 2768
      Insulin-like growth factor receptor (IGF1R) inhibitor. Suppresses IGF-stimulated IGF-IR autophosphorylation with an IC50 value of 12 ?M. Inhibits growth of MCF-7 breast cancer cells in vitro and in vivo. Tocris Bioscience 2768
      Insulin-like growth factor receptor (IGF1R) inhibitor. Suppresses IGF-stimulated IGF-IR autophosphorylation with an IC50 value of 12 muM. Inhibits growth of MCF-7 breast cancer cells in vitro and in vivo. Tocris Bioscience 2768
      PQ401, a selective insulin-like growth factor-1 receptor blocker, is a novel diarylurea compound that inhibits IGF1R autophosphorylation with IC50 < 1 uM. MedChem Express
      PQ401, a selective insulin-like growth factor-1 receptor blocker, is a novel diarylurea compound that inhibits IGF1R autophosphorylation with IC50 < 1 uM.; IC50 Value: 12 uM (inhibited autophosphorylation of the IGF-IR in cultured human MCF-7 cells) [1]; Target: IGF1R; in vitro: PQ401 inhibited autophosphorylation of the IGF-IR in cultured human MCF-7 cells with an IC50 of 12 micromol/L and autophosphorylation of the isolated kinase domain of the IGF-IR with an IC50 <1 micromol/L. MedChem Express HY-13686
      Protein Tyrosine Kinase/RTK MedChem Express HY-13686
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13686
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 2768
      Tyrosine Kinase/Adaptors TargetMol T2085
      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.286572492 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±28.7 °C
Index of Refraction: 1.709
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 318.68
ACD/KOC (pH 5.5): 1106.86
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2679.63
ACD/KOC (pH 7.4): 9307.05
Polar Surface Area: 63 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 249.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-010  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1.236
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28933 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 :   6.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.422E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -13.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.2621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1043  (months      )
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6030
 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):  2.2E-006 Pa (1.65E-008 mm Hg)
  Log Koa (Koawin est  ): 17.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  2.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1591 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.687E+004
      Log Koc:  4.429 

 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 = 2.681 (BCF = 479.5)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+012  hours   (6.565E+010 days)
    Half-Life from Model Lake : 1.719E+013  hours   (7.162E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       2.39e-007       1.7          1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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