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ChemSpider 2D Image | XAV939 | C14H11F3N2OS

XAV939

  • Molecular FormulaC14H11F3N2OS
  • Average mass312.310 Da
  • Monoisotopic mass312.054413 Da
  • ChemSpider ID2008880

More details:

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

2-[4-(Trifluormethyl)phenyl]-1,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[4-(Trifluoromethyl)phenyl]-1,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-[4-(Trifluorométhyl)phényl]-1,5,7,8-tétrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
2-[4-(trifluoromethyl)phenyl]-1H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one
2-[4-(TRIFLUOROMETHYL)PHENYL]-1H,5H,7H,8H-THIOPYRANO[4,3-D]PYRIMIDIN-4-ONE
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-ol
284028-89-3 [RN]
3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one
4H-Thiopyrano[4,3-d]pyrimidin-4-one, 3,5,7,8-tetrahydro-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
MFCD16879017 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_005018 [DBID]
ZINC00077297 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Wnt/beta-catenin inhibitor TargetMol T1878

    • Chemical Class:

      A thiopyranopyrimidine in which a 7,8-dihydro-5<element>H</element>-thiopyrano[4,3-<ital>d</ital>]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a <ital>para</ital>-(triflu oromethyl)phenyl group. ChEBI CHEBI:62878
      A thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. ChEBI CHEBI:62878

    • Bio Activity:

      <p>XAV 939 is a potent tankyrase (TNKS) inhibitor (IC<sub>50</sub> values are 4 and 11 nM at TNKS2 and TNKS1 respectively). Recently it has been indicated that XAV 939 also inhibits multiple PARP family proteins.</p> <p><br /> XAV 939 antagonizes Wnt signaling by stabilizing axin to stimulate ?-catenin degradation.</p> <p>XAV 939 also displays antiproliferative and apoptotic inducing properties.</p> <p><br/ >XAV 939 robustly induces cardiomyogenesis in mouse embryonic stem (ES) cells.</p> Hello Bio HB0660
      <p>XAV 939 is a potent tankyrase (TNKS) inhibitor (IC<sub>50</sub> values are 4 and 11 nM at TNKS2 and TNKS1 respectively). Recently it has been indicated that XAV 939 also inhibits multiple PARP family proteins.</p> <p><br /> XAV 939 antagonizes Wnt signaling by stabilizing axin to stimulate žì-catenin degradation.</p> <p>XAV 939 also displays antiproliferative and apoptotic inducing properties.</p> <p><br/ >XAV 939 robustly induces cardiomyogenesis in mouse embryonic stem (ES) cells.</p> Hello Bio HB0660
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0660
      Cell Cycle/DNA Damage MedChem Express HY-15147
      Cell Cycle/DNA Damage; Wnt/Hedgehog/Notch; MedChem Express HY-15147
      Cell process/Stem cells/Stem cell signaling Hello Bio HB0660
      Enzymes Tocris Bioscience 3748
      Enzymes/Polymerase/Tankyrase (TNKS) Hello Bio HB0660
      Enzymes/Transferase Hello Bio HB0660
      PARP MedChem Express HY-15147
      Polymerases Tocris Bioscience 3748
      Potent tankyrase (TNKS) inhibitor (IC50 values are 4 and 11 nM for TNKS2 and TNKS1 respectively). Antagonizes Wnt signaling via stimulation of ?-catenin degradation and stabilization of axin. Inhibits proliferation of the ?-catenin-dependent colon carcinoma cell line DLD-1. Promotes cardiomyogenic development in mesoderm progenitor cells. Tocris Bioscience 3748
      Potent tankyrase (TNKS) inhibitor (IC50 values are 4 and 11 nM for TNKS2 and TNKS1 respectively). Antagonizes Wnt signaling via stimulation of ?-catenin degradation and stabilization of axin. Inhibits proliferation of the ?-catenin-dependent colon carcinoma cell line DLD-1. Promotes cardiomyogenic development in mesoderm progenitor cells. Tocris Bioscience 3748
      Potent tankyrase (TNKS) inhibitor (IC50 values are 4 and 11 nM for TNKS2 and TNKS1 respectively). Antagonizes Wnt signaling via stimulation of beta-catenin degradation and stabilization of axin. Inhibits proliferation of the beta-catenin-dependent colon carcinoma cell line DLD-1. Promotes cardiomyogenic development in mesoderm progenitor cells. Tocris Bioscience 3748
      Potent tankyrase inhibitor Tocris Bioscience 3748
      Potent tankyrase inhibitor. Wnt/žì-catenin signaling inhibitor. Hello Bio HB0660
      Stem Cell TargetMol T1878
      Tankyrase Tocris Bioscience 3748
      TNKS1/2 TargetMol T1878
      XAV939 is a small molecule and selective Wnt pathway ?-catenin-mediated transcription inhibitor and axin stabilizing agent with IC50 of 11 and 4 nM for the inhibition of TNKS1 and TNKS2, respectively.; IC50 Value: 11 nM(TNKS1); 4 nM(TNKS2); Target: TMKS1/2; ?-catenin; in vitro: XAV-939 specifically inhibits tankyrase PARP activity. MedChem Express HY-15147

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.82
ACD/KOC (pH 5.5): 821.51
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.11
ACD/KOC (pH 7.4): 814.47
Polar Surface Area: 67 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 207.8±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-010  (Modified Grain method)
    Subcooled liquid VP: 5.41E-008 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):  56.18
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -9.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0784
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9960  (months      )
   Biowin4 (Primary Survey Model) :   3.1227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0728
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0943
 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):  7.21E-006 Pa (5.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  0.558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7961 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.804E+005
      Log Koc:  5.448 

 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 = 1.344 (BCF = 22.1)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+008  hours   (8.982E+006 days)
    Half-Life from Model Lake : 2.352E+009  hours   (9.798E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000608        1.56         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.152           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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