ChemSpider 2D Image | LY2109761 | C26H27N5O2

LY2109761

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID9829857

More details:

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

7-[2-(4-Morpholinyl)ethoxy]-4-[2-(2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]chinolin [German] [ACD/IUPAC Name]
7-[2-(4-Morpholinyl)éthoxy]-4-[2-(2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoléine [French] [ACD/IUPAC Name]
7-[2-(4-Morpholinyl)ethoxy]-4-[2-(2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline [ACD/IUPAC Name]
7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
700874-71-1 [RN]
LY2109761
Quinoline, 4-[5,6-dihydro-2-(2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-7-[2-(4-morpholinyl)ethoxy]- [ACD/Index Name]
[700874-71-1] [RN]
18883-66-4 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T2123

    • Bio Activity:

      Immunology/Inflammation TargetMol T2123
      LY2109761 is a novel selective TGF-? receptor type I/II (T?RI/II) dual inhibitor with Ki of 38 nM and 300 nM, respectively; shown to negatively affect the phosphorylation of Smad2.; IC50 value: 38 nM/300 nM(Ki, T?RI/II) [1]; Target: TGF-? receptor type I/II; in vitro: LY2109761 treatment induces a dose-dependent low-anchorage growth inhibition of L3.6pl/GLT cells, leading to ~33% or 73% inhibition at 2 ?M and 20 ?M, respectively, which can be strongly enhanced when combined with gemcitabine in combination index value of 0.36581. MedChem Express HY-12075
      TGF-?? receptor type I/II TargetMol T2123
      TGF-?Receptor MedChem Express HY-12075
      TGF-beta/Smad MedChem Express HY-12075
      TGF-beta/Smad; MedChem Express HY-12075

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 14.15
ACD/KOC (pH 5.5): 131.29
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 96.85
ACD/KOC (pH 7.4): 898.87
Polar Surface Area: 65 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 328.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  20.92
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -18.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0167
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2876
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3257
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 21.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  1.15E+009 
   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 = 257.1604 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.947 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    :  1.202E+006
      Log Koc:  6.080 

 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 = 1.927 (BCF = 84.62)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.181E+016  hours   (3.825E+015 days)
    Half-Life from Model Lake : 1.002E+018  hours   (4.173E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.8e-009        0.998        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

Click to predict properties on the Chemicalize site


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