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Search term: 844499-71-4 (Found by approved synonym)
ChemSpider 2D Image | A-769662 | C20H12N2O3S

A-769662

  • Molecular FormulaC20H12N2O3S
  • Average mass360.386 Da
  • Monoisotopic mass360.056854 Da
  • ChemSpider ID9535318

More details:

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

4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
4-Hydroxy-3-(2'-hydroxy-4-biphenylyl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
4-Hydroxy-3-(2'-hydroxy-4-biphenylyl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile [ACD/IUPAC Name]
4-Hydroxy-3-(2'-hydroxy-4-biphénylyl)-6-oxo-6,7-dihydrothiéno[2,3-b]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
4-hydroxy-3-{2'-hydroxy-[1,1'-biphenyl]-4-yl}-6-oxo-6H,7H-thieno[2,3-b]pyridine-5-carbonitrile
4-hydroxy-3-{2'-hydroxy-[1,1'-biphenyl]-4-yl}-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
844499-71-4 [RN]
A-769662
Thieno[2,3-b]pyridine-5-carbonitrile, 6,7-dihydro-4-hydroxy-3-(2'-hydroxy[1,1'-biphenyl]-4-yl)-6-oxo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Target Organs:

      AMPK activator TargetMol T2468

    • Bio Activity:

      AMPK Tocris Bioscience 3336
      AMPK TargetMol T2468
      Biochemicals & small molecules/Agonists & activators Hello Bio HB1351
      Cell process/Stem cells/Proliferation Hello Bio HB1351
      Enzymes Tocris Bioscience 3336
      Enzymes/Kinase/AMPK Hello Bio HB1351
      Kinases Tocris Bioscience 3336
      PI3K/Akt/mTOR Signaling TargetMol T2468
      Potent AMPK activator Tocris Bioscience 3336
      Potent reversible AMP-activated protein kinase (AMPK) activator (EC<sub>50</sub> = 0.8 &micro;M). Activates AMPK allosterically and inhibits AMPK dephosphorylation. Also Na<sup>+</sup> - K<sup>+</sup>- ATPase inhibitor (IC<sub>50</sub> values are 57 and 220 &micro;M for rat and human respectively). Stimulates glucose uptake and decreases fatty acid synthase levels. Additionally shown to inhibit MSC proliferation. Hello Bio HB1351
      Potent, reversible AMP-activated protein kinase (AMPK) activator (EC50 = 0.8 ?M) that displays selectivity towards ?1 subunit-containing heterotrimers. Inhibits fatty acid synthesis (IC50 = 3.2 ?M) an d decreases plasma glucose and triglyceride levels in vivo. Also inhibits proliferation of mesenchymal stem cells, and impedes reprogramming of mouse embryonic fibroblasts to iPSCs. Tocris Bioscience 3336
      Potent, reversible AMP-activated protein kinase (AMPK) activator (EC50 = 0.8 ?M) that displays selectivity towards ?1 subunit-containing heterotrimers. Inhibits fatty acid synthesis (IC50 = 3.2 ?M) and decreases plasma glucose and triglyceride levels in vivo. Also inhibits proliferation of mesenchymal stem cells, and impedes reprogramming of mouse embryonic fibroblasts to iPSCs. Tocris Bioscience 3336
      Potent, reversible AMP-activated protein kinase (AMPK) activator (EC50 = 0.8 muM) that displays selectivity towards beta1 subunit-containing heterotrimers. Inhibits fatty acid synthesis (IC50 = 3.2 muM) and decreases plasma glucose and triglyceride levels in vivo. Also inhibits proliferation of mesenchymal stem cells, and impedes reprogramming of mouse embryonic fibroblasts to iPSCs. Activates autophagy. Tocris Bioscience 3336
      Potent, reversible AMPK activator. Inhibits MSC proliferation. Hello Bio HB1351

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

Density: 1.6±0.1 g/cm3
Boiling Point: 630.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 334.9±31.5 °C
Index of Refraction: 1.781
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.85
ACD/KOC (pH 5.5): 58.69
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 122 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 92.8±5.0 dyne/cm
Molar Volume: 230.9±5.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-017  (Modified Grain method)
    Subcooled liquid VP: 3.57E-014 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):  9.115
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3179.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -16.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3182
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0020
 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):  4.76E-012 Pa (3.57E-014 mm Hg)
  Log Koa (Koawin est  ): 20.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+005 
       Octanol/air (Koa) model:  5E+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 = 189.1696 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.283750 E-17 cm3/molecule-sec
      Half-Life =     0.502 Days (at 7E11 mol/cm3)
      Half-Life =     12.043 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2548
      Log Koc:  3.406 

 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 = 2.081 (BCF = 120.5)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+015  hours   (9.471E+013 days)
    Half-Life from Model Lake :  2.48E+016  hours   (1.033E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000167        1.22         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


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