ChemSpider 2D Image | VU0240551 | C16H14N4OS2

VU0240551

  • Molecular FormulaC16H14N4OS2
  • Average mass342.439 Da
  • Monoisotopic mass342.060913 Da
  • ChemSpider ID5547787

More details:

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

893990-34-6 [RN]
Acetamide, N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]- [ACD/Index Name]
CID 7211972
MFCD05957363
N-(4-Methyl-1,3-thiazol-2-yl)-2-[(6-phenyl-3-pyridazinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Methyl-1,3-thiazol-2-yl)-2-[(6-phenyl-3-pyridazinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Méthyl-1,3-thiazol-2-yl)-2-[(6-phényl-3-pyridazinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
N-(4-Methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]-acetamide
SID 56405457
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04365402 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO 43 mg/mL (198 mM); Water <1 mg/mL (<1 mM) MedChem Express HY-16689
      Soluble to 100 mM in DMSO and to 25 mM in ethanol Tocris Bioscience 3888
      Soluble to 100 mM in DMSO and to 25 mM in ethanol MedChem Express HY-16689
  • Miscellaneous

    • Bio Activity:

      Inhibitor of the neuronal K-Cl cotransporter, KCC2 (IC50 = 560 nM for K+ uptake assay in KCC2-overexpressing cells). Exhibits selectivity over the Na-K-2Cl cotransporter, NKCCl. Also inhibits hERG and L-type Ca2+ channels. Tocris Bioscience 3888
      Inhibitor of the neuronal K-Cl cotransporter, KCC2 (IC50 = 560 nM for K+ uptake assay in KCC2-overexpressing cells). Exhibits selectivity over the Na-K-2Cl cotransporter, NKCCl. Also inhibits hERG and L-type Ca2+ channels. Tocris Bioscience 3888
      Ion Pumps/Transporters Tocris Bioscience 3888
      K+/Cl- Cotransporter 2 Tocris Bioscience 3888
      KCC2 inhibitor Tocris Bioscience 3888
      Membrane Tranporter/Ion Channel MedChem Express HY-16689
      Membrane Tranporter/Ion Channel; MedChem Express HY-16689
      Potassium Channel MedChem Express HY-16689
      Transporters Tocris Bioscience 3888
      VU 0240551 is a small molecule inhibitor of the neuronal K-Cl cotransporter, KCC2 (IC50 = 560 nM for K+ uptake assay in KCC2-overexpressing cells). MedChem Express
      VU 0240551 is a small molecule inhibitor of the neuronal K-Cl cotransporter, KCC2 (IC50 = 560 nM for K+ uptake assay in KCC2-overexpressing cells).; IC50 value: 560 nM [1]; Target: K-Cl cotransporter(KCC2); VU 0240551 exhibits selectivity over the Na-K-2Cl cotransporter, NKCCl. MedChem Express HY-16689
      VU 0240551 is a small molecule inhibitor of the neuronal K-Cl cotransporter, KCC2 (IC50 = 560 nM for K+ uptake assay in KCC2-overexpressing cells).;IC50 value: 560 nM [1];Target: K-Cl cotransporter(KCC2)VU 0240551 exhibits selectivity over the Na-K-2Cl cotransporter, NKCCl. VU 0240551 also inhibits hERG and L-type Ca2+ channels [1]. Herein we report the discovery and SAR of an improved novel antagonist (VU0463271) of the neuronal-specific potassium-chloride cotransporter 2 (KCC2), with an IC(50) of 61 nM and >100-fold selectivity versus the closely related Na-K-2Cl cotransporter 1 (NKCC1) and no activity in a larger panel of GPCRs, ion channels and transporters [2]. MedChem Express HY-16689

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.24
ACD/KOC (pH 5.5): 1173.94
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 65.50
ACD/KOC (pH 7.4): 560.31
Polar Surface Area: 121 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 245.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  9.968
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -15.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9774
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0234
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6228
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  7.66E+005 
   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 =  11.9585 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.733 Hrs
   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    :  1.065E+004
      Log Koc:  4.027 

 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 = 1.860 (BCF = 72.41)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.606E+013  hours   (2.753E+012 days)
    Half-Life from Model Lake : 7.207E+014  hours   (3.003E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.75e-006       21.5         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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