ChemSpider 2D Image | 4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]quinoline | C17H12N4

4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]quinoline

  • Molecular FormulaC17H12N4
  • Average mass272.304 Da
  • Monoisotopic mass272.106201 Da
  • ChemSpider ID394909

More details:






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

396129-53-6 [RN]
4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]chinolin [German] [ACD/IUPAC Name]
4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]quinoléine [French] [ACD/IUPAC Name]
4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]quinoline [ACD/IUPAC Name]
4-[3-(2-Pyridinyl)-1H-pyrazol-4-yl]-quinoline
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
Quinoline, 4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
[3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole
[3-(Pyridin-2-yl)-4-(4-quinonyl)]-1H-pyrazole, TβR-I Inhibitor, Transforming Growth Factor-β Type I Receptor Kinase Inhibitor, ALK5 Inhibitor I, LY-364947, HTS-466284
2-[4-(Quinolin-4-yl)-1H-pyrazol-3-yl]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HTS 466284 [DBID]
LY 364947 [DBID]
LY-364947 [DBID]
MFCD00800758 [DBID]
L6293_SIGMA [DBID]
Peakdale1_000394 [DBID]
ZINC00154284 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      TGF-beta/Smad inhibitor; CK inhibitor TargetMol T2048
    • Chemical Class:

      A member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. ChEBI CHEBI:91198
    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 2718
      Immunology/Inflammation TargetMol T2048
      LY364947 is a potent ATP-competitive inhibitor of TGF?R-I with IC50 of 59 nM, exhibits 7-fold selectivity over TGF?R-II.; IC50 value: 59 nM [1]; Target: TGF?R-I inhibitor; in vitro: LY364947 is an ATP competitive and tight-binding inhibitor, inhibiting phosphorylation of P-Smad3 by TGF?R-I kinase with Ki of 28 nM. MedChem Express HY-13462
      Receptor Serine/Threonine Kinases (RSTKs) Tocris Bioscience 2718
      Selective inhibitor of TGF-? type-I receptor (TGF-? RI, TGFR-I, T?R-I, ALK-5) (IC50 values are 59, 400 and 1400 nM for TGR-? RI, TGF-? RII and MLK-7K respectively). Inhibits TGF-?-dependent luciferase production in mink lung cells (p3TP lux) and growth in mouse fibroblasts (NIH 3T3) (IC50 values are 47 and 89 nM respectively). Suppresses invasion of MDA-MB-231 breast cancer cells in a matrigel invasion assay. Tocris Bioscience 2718
      Selective inhibitor of TGF-? type-I receptor (TGF-? RI, TGFR-I, T?R-I, ALK-5) (IC50 values are 59, 400 and 1400 nM for TGR-? RI, TGF-? RII and MLK-7K respectively). Inhibits TGF-?-dependent luciferase production in mink lung cells (p3TP lux) and growth in mouse fibroblasts (NIH 3T3) (IC50 values are 47 and 89 nM respectively). Suppresses invasion of MDA-MB-231 breast cancer cells in a matrigel inv asion assay. Tocris Bioscience 2718
      Selective inhibitor of TGF-?RI Tocris Bioscience 2718
      Selective inhibitor of TGF-beta type-I receptor (TGF-beta RI, TGFR-I, TbetaR-I, ALK-5) (IC50 values are 59, 400 and 1400 nM for TGR-beta RI, TGF-beta RII and MLK-7K respectively). Inhibits TGF-beta-dependent luciferase production in mink lung cells (p3TP lux) and growth in mouse fibroblasts (NIH 3T3) (IC50 values are 47 and 89 nM respectively). Suppresses invasion of MDA-MB-231 breast cancer cells in a matrigel invasion assay. Tocris Bioscience 2718
      Selective inhibitor of TGF-betaRI Tocris Bioscience 2718
      TGF??RI;RIPK2;CK1??;TGF??RII;MLK-7K TargetMol T2048
      TGF-?Receptor MedChem Express HY-13462
      TGF-beta Receptors Tocris Bioscience 2718
      TGF-beta/Smad MedChem Express HY-13462
      TGF-beta/Smad; MedChem Express HY-13462

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 268.7±15.1 °C
Index of Refraction: 1.700
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.62
ACD/KOC (pH 5.5): 1204.06
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.59
ACD/KOC (pH 7.4): 1203.86
Polar Surface Area: 54 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 212.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  118.3
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.966E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4633
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0411
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4274
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4737 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.606E+005
      Log Koc:  5.206 

 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 = 1.262 (BCF = 18.27)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+011  hours   (1.106E+010 days)
    Half-Life from Model Lake : 2.896E+012  hours   (1.206E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.61e-006       3.92         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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