ChemSpider 2D Image | Tafamidis | C14H7Cl2NO3

Tafamidis

  • Molecular FormulaC14H7Cl2NO3
  • Average mass308.116 Da
  • Monoisotopic mass306.980286 Da
  • ChemSpider ID9176510

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2-(3,5-Dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid [ACD/IUPAC Name]
2-(3,5-Dichlorphenyl)-1,3-benzoxazol-6-carbonsäure [German] [ACD/IUPAC Name]
594839-88-0 [RN]
6-Benzoxazolecarboxylic acid, 2-(3,5-dichlorophenyl)- [ACD/Index Name]
8FG9H9D31J
9094
Acide 2-(3,5-dichlorophényl)-1,3-benzoxazole-6-carboxylique [French] [ACD/IUPAC Name]
tafamidis [French] [INN]
tafamidis [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Fx-1006 [DBID]
Fx 1006 [DBID]
Fx 1006A [DBID]
Fx-1006a [DBID]
Fx1006A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. ChEBI CHEBI:78538
    • Bio Activity:

      Others MedChem Express HY-14852
      Tafamidis(Fx1006A) is a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade. MedChem Express
      Tafamidis(Fx1006A) is a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.; Target: Others; Tafamidis is a drug for the amelioration of transthyretin-related hereditary amyloidosis.Tafamidis functions by kinetic stabilization of the correctly folded tetrameric form of the transthyretin (TTR) protein. MedChem Express HY-14852
      Tafamidis(Fx1006A) is a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.;Target: ;Tafamidis is a drug for the amelioration of transthyretin-related hereditary amyloidosis.Tafamidis functions by kinetic stabilization of the correctly folded tetrameric form of the transthyretin (TTR) protein. Tafamidis binds selectively and with negative cooperativity (K(d)s ~2 nM and ~200 nM) to the two normally unoccupied thyroxine-binding sites of the tetramer, and kinetically stabilizes TTR. Patient-derived amyloidogenic variants of TTR, including kinetically and thermodynamically less stable mutants, are also stabilized by tafamidis binding. The crystal structure of tafamidis-bound TTR suggests that binding stabilizes the weaker dimer-dimer interface against dissociation, the rate-limiting step of amyloidogenesis [1]. MedChem Express HY-14852

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

Density: 1.5±0.1 g/cm3
Boiling Point: 486.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.1±27.3 °C
Index of Refraction: 1.677
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 42.01
ACD/KOC (pH 5.5): 167.30
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 7.87
Polar Surface Area: 63 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 201.3±3.0 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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  1.17
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -10.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.0486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2341
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2755
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 15.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  460 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9694 E-12 cm3/molecule-sec
      Half-Life =     2.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8645
      Log Koc:  3.937 

 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: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+009  hours   (7.345E+007 days)
    Half-Life from Model Lake : 1.923E+010  hours   (8.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       1.33e-005       64.7         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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