ChemSpider 2D Image | CFTR Inhibitor II | C19H15Br2N3O3

CFTR Inhibitor II

  • Molecular FormulaC19H15Br2N3O3
  • Average mass493.149 Da
  • Monoisotopic mass490.947998 Da
  • ChemSpider ID16498682

  • Double-bond stereo - Double-bond stereo

More details:

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

328541-79-3 [RN]
CFTR Inhibitor II
N'-[(E)-(3,5-Dibrom-2,4-dihydroxyphenyl)methylen]-2-(2-naphthylamino)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-2,4-dihydroxyphenyl)methylene]-2-(2-naphthylamino)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(3,5-Dibromo-2,4-dihydroxyphényl)méthylène]-2-(2-naphtylamino)acétohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3,5-dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide
(Naphthalen-2-ylamino)acetic acid (3,5-dibromo-2,4,-dihydroxybenzylidene)hydrazide
(Naphthalen-2-ylamino)-acetic acid (3,5-dibromo-2,4,-dihydroxy-benzylidene)-hydrazide
(Naphthalen-2-ylamino)-acetic acid (3,5-dibromo-2,4-dihydroxy-benzylidene)-hydrazide
(Naphthalen-2-ylamino)acetic acid(3,5-dibromo-2,4,-dihydroxybenzylidene)hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GlyH-101 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CFTR Tocris Bioscience 5485
      CFTR MedChem Express HY-18336
      Chloride Channels Tocris Bioscience 5485
      GlyH-101 is a cell-permeable glycinyl hydrazone compound that blocks CFTR with Ki of 1.4 uM. MedChem Express
      GlyH-101 is a cell-permeable glycinyl hydrazone compound that blocks CFTR with Ki of 1.4 uM.; IC50 value: 1.4 uM (Ki, at +60 mV) [1]; Target: CFTR; in vitro: GlyH-101 reversibly inhibited CFTR Cl- conductance in <1 min. MedChem Express HY-18336
      GlyH-101 is a cell-permeable glycinyl hydrazone compound that blocks CFTR with Ki of 1.4 uM.;IC50 value: 1.4 uM (Ki, at +60 mV) [1];Target: CFTR;In vitro: GlyH-101 reversibly inhibited CFTR Cl- conductance in <1 min. Whole-cell current measurements revealed voltage-dependent CFTR block by GlyH-101 with strong inward rectification, producing an increase in apparent inhibitory constant Ki from 1.4 microM at +60 mV to 5.6 microM at -60 mV. GlyH-101 inhibitory potency was independent of pH from 6.5-8.0, where it exists predominantly as a monovalent anion with solubility approximately 1 mM in water[1]. In HeLa cells, these events were associated with a decrease in the rate of oxygen consumption, with GlyH-101 demonstrating a higher potency than CFTR(inh)-172. The impact of CFTR inhibitors on inflammatory parameters was also tested in HeLa cells. CFTR(inh)-172, but not GlyH-101, induced nuclear translocation of nuclear factor-kappaB (NF-kappaB) [2]. GlyH-101 is a glycine hydrazide that h MedChem Express HY-18336
      Ion Channels Tocris Bioscience 5485
      Membrane Tranporter/Ion Channel MedChem Express HY-18336
      Membrane Tranporter/Ion Channel; MedChem Express HY-18336
      Reversible, voltage-dependent CFTR chloride channel blocker Tocris Bioscience 5485
      Reversible, voltage-dependent CFTR chloride channel blocker (Ki = 4.3 ?M). Inhibits forskolin-induced hyperpolarization in nasal potential differences and inhibits cholera toxin-induced intestinal flu id secretion in mice. Tocris Bioscience 5485
      Reversible, voltage-dependent CFTR chloride channel blocker (Ki = 4.3 ?M). Inhibits forskolin-induced hyperpolarization in nasal potential differences and inhibits cholera toxin-induced intestinal fluid secretion in mice. Tocris Bioscience 5485
      Reversible, voltage-dependent CFTR chloride channel blocker (Ki = 4.3 muM). Inhibits forskolin-induced hyperpolarization in nasal potential differences and inhibits cholera toxin-induced intestinal fluid secretion in mice. Tocris Bioscience 5485

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3414.17
ACD/KOC (pH 5.5): 9943.43
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 27.33
ACD/KOC (pH 7.4): 79.59
Polar Surface Area: 94 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 283.9±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-017  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.2457
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -19.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2900
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8152  (months      )
   Biowin4 (Primary Survey Model) :   2.8002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3453
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0153
 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):  4.19E-012 Pa (3.14E-014 mm Hg)
  Log Koa (Koawin est  ): 24.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+005 
       Octanol/air (Koa) model:  8.07E+011 
   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 = 215.1035 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  3.758E+006
      Log Koc:  6.575 

 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 = 2.586 (BCF = 385.7)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+018  hours   (1.18E+017 days)
    Half-Life from Model Lake :  3.09E+019  hours   (1.288E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       1.07e-007       1.19         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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