ChemSpider 2D Image | CFTRinh-172 | C18H10F3NO3S2

CFTRinh-172

  • Molecular FormulaC18H10F3NO3S2
  • Average mass409.402 Da
  • Monoisotopic mass409.005432 Da
  • ChemSpider ID1269324

  • Double-bond stereo - Double-bond stereo

More details:

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

307510-92-5 [RN]
4-[(Z)-{4-Oxo-2-thioxo-3-[3-(trifluormethyl)phenyl]-1,3-thiazolidin-5-yliden}methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(Z)-{4-Oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(Z)-{4-oxo-2-thioxo-3-[3-(trifluorométhyl)phényl]-1,3-thiazolidin-5-ylidène}méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(Z)-[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]- [ACD/Index Name]
CFTR Inhibitor-172
CFTRinh-172
(for R&D only)
(inh)-172
(Z)-4-((4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid
More...

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

AIDS167772 [DBID]
AIDS-167772 [DBID]
BAS 00786641 [DBID]
BIM-0044592.P001 [DBID]
C2992_SIGMA [DBID]
MFCD01164609 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CFTR MedChem Express HY-16671
      CFTR(inh)-172 is an reversibly inhibitor of CFTR short-circuit current in less than 2 minutes in a voltage-independent manner with Ki approximately 300 nM. MedChem Express HY-16671
      CFTR(inh)-172 is an reversibly inhibitor of CFTR short-circuit current in less than 2 minutes in a voltage-independent manner with Ki approximately 300 nM. ;IC50 value: 300 nM (Ki) [1];Target: CFTR;In vitro: CFTR(inh)-172 was nontoxic at high concentrations in cell culture and mouse models. At concentrations fully inhibiting CFTR, CFTR(inh)-172 did not prevent elevation of cellular cAMP or inhibit non-CFTR Cl(-) channels, multidrug resistance protein-1 (MDR-1), ATP-sensitive K(+) channels, or a series of other transporters [1]. Short-circuit current experiments indicated similar CFTR(inh)-172 inhibitory potency (K(i) approximately 0.5 microM) for inhibition of Cl(-) current in wild-type, G551D, and G1349D CFTR; however, K(i) was significantly reduced to 0.2 microM for DeltaF508 CFTR [2].;In vivo: A single intraperitoneal injection of CFTR(inh)-172 (250 micro g/kg) in mice reduced by more than 90% cholera toxin-induced fluid secretion in the small intestine over 6 hours [1]. MedChem Express HY-16671
      Membrane Tranporter/Ion Channel MedChem Express HY-16671
      Membrane Tranporter/Ion Channel; MedChem Express HY-16671

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

Density: 1.6±0.1 g/cm3
Boiling Point: 555.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.9±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 9.51
ACD/KOC (pH 5.5): 54.47
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.98
Polar Surface Area: 115 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 254.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1.499
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6042 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolidinones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4192
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8152  (months      )
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3032
 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):  1.95E-008 Pa (1.46E-010 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1927 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  826.6
      Log Koc:  2.917 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.369E+008  hours   (2.654E+007 days)
    Half-Life from Model Lake : 6.948E+009  hours   (2.895E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0472          4.68         1000       
   Water     10.6            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement