ChemSpider 2D Image | Dynasore | C18H14N2O4

Dynasore

  • Molecular FormulaC18H14N2O4
  • Average mass322.315 Da
  • Monoisotopic mass322.095367 Da
  • ChemSpider ID12549134
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Naphthalenecarboxylic acid, 3-hydroxy-, 2-[(1E)-(3,4-dihydroxyphenyl)methylene]hydrazide [ACD/Index Name]
Dynasore
N'-[(E)-(3,4-Dihydroxyphenyl)methylen]-3-hydroxy-2-naphthohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,4-Dihydroxyphenyl)methylene]-3-hydroxy-2-naphthohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,4-Dihydroxyphényl)méthylène]-3-hydroxy-2-naphtohydrazide [French] [ACD/IUPAC Name]
2-naphthalenecarboxylic acid, 3-hydroxy-, [(1E)-(3,4-dihydroxyphenyl)methylene]hydrazide
2-naphthalenecarboxylic acid, 3-hydroxy-, [(3,4-dihydroxyphenyl)methylene]hydrazide
2-Naphthalenecarboxylicacid, 3-hydroxy-, 2-[(3,4-dihydroxyphenyl)methylene]hydrazide
304448-55-3 [RN]
3-hydroxy-2-[(3,4-dihydroxyphenyl)methylene]hydrazide-2-naphthalenecarboxylic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ATPases/GTPases Tocris Bioscience 2897
      Dynamin MedChem Express HY-15304
      Dynasore is a cell-permeable small molecule that inhibits the GTPase activity of dynamin1, dynamin2 and Drp1, the mitochondrial dynamin. MedChem Express
      Dynasore is a cell-permeable small molecule that inhibits the GTPase activity of dynamin1, dynamin2 and Drp1, the mitochondrial dynamin.; IC50 Value: 15 uM [1]; Target: dynamin; Dynasore was discovered in a screen of approximately 16,000 compounds for inhibitors of the dynamin2 GTPase. MedChem Express HY-15304
      Dynasore is a cell-permeable small molecule that inhibits the GTPase activity of dynamin1, dynamin2 and Drp1, the mitochondrial dynamin.;IC50 Value: 15 uM [1];Target: dynaminDynasore was discovered in a screen of approximately 16,000 compounds for inhibitors of the dynamin2 GTPase. Dynasore is a noncompetitive inhibitor of dynamin GTPase activity and blocks dynamin-dependent endocytosis in cells, including neurons[2].;In vitro: Dynasore inhibits dynamin GTPase activity and transferrin uptake at IC(50) approximately 15 microM but use in some biological applications requires more potent inhibitor than dynasore. Dynasore treatment led to the abnormal accumulation of LDL and free cholesterol (FC) within the endolysosomal network. The measure of cholesterol esters (CE) further showed that the delivery of regulatory cholesterol to the endoplasmic reticulum (ER) was deficient. This resulted in the inhibition of the transcriptional control of the three major sterol-sensitive genes, stero MedChem Express HY-15304
      Enzymes Tocris Bioscience 2897
      GTPase Tocris Bioscience 2897
      Non-competitive dynamin inhibitor Tocris Bioscience 2897
      Non-competitive inhibitor of dynamin 1, dynamin 2 and mitochondrial dynamin (Drp1) GTPase activity. Does not inhibit other small GTPases. Blocks endocytic pathways dependent on dynamin and inhibits ce ll spreading and migration of BSC1 cells. Tocris Bioscience 2897
      Non-competitive inhibitor of dynamin 1, dynamin 2 and mitochondrial dynamin (Drp1) GTPase activity. Does not inhibit other small GTPases. Blocks endocytic pathways dependent on dynamin and inhibits cell spreading and migration of BSC1 cells. Tocris Bioscience 2897
      Others MedChem Express HY-15304

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.29
ACD/KOC (pH 5.5): 2224.20
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 284.20
ACD/KOC (pH 7.4): 1896.61
Polar Surface Area: 102 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 235.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-015  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  53.09
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.744E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9415
   Biowin2 (Non-Linear Model)     :   0.7609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2525
 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):  2.76E-010 Pa (2.07E-012 mm Hg)
  Log Koa (Koawin est  ): 20.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  1.77E+008 
   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 = 108.2214 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.634E+005
      Log Koc:  5.560 

 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 = 1.836 (BCF = 68.56)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+016  hours   (6.616E+014 days)
    Half-Life from Model Lake : 1.732E+017  hours   (7.217E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.61e-007       2.37         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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