ChemSpider 2D Image | IWP-2 | C22H18N4O2S3

IWP-2

  • Molecular FormulaC22H18N4O2S3
  • Average mass466.599 Da
  • Monoisotopic mass466.059174 Da
  • ChemSpider ID1612585

More details:

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

686770-61-6 [RN]
Acetamide, N-(6-methyl-2-benzothiazolyl)-2-[(3,4,6,7-tetrahydro-4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)thio]- [ACD/Index Name]
IWP-2
MFCD04457599 [MDL number]
N-(6-methyl-1,3-benzothiazol-2-yl)-2-({4-oxo-3-phenyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
N-(6-methyl-1,3-benzothiazol-2-yl)-2-({4-oxo-3-phenyl-6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(6-Méthyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phényl-3,4,6,7-tétrahydrothiéno[3,2-d]pyrimidin-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0088954 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Wnt/beta-catenin inhibitor TargetMol T2702

    • Bio Activity:

      <p>Potent Wnt pathway inhibitor (IC<sub>50</sub> = 27 nM) and PORCN inhibitor.</p> <p>It also inhibits Dishevelled-2 (Dvl2- a Wnt-Fz signalling component) and LRP5/6 phosphorylation without inducing axin stability.</p> <p>It blocks phagocytosis and secretion of pro-inflammatory cytokines.</p> <p>Additionally, it suppresses R1 ESC self-renewal and may be used in the production of cardiac organoids.</p> Hello Bio HB0344
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0344
      Cell process/Stem cells/Stem cell signaling Hello Bio HB0344
      Cell signaling/Wnt signaling/&beta;-catenin Hello Bio HB0344
      Enzymes Tocris Bioscience 3533
      Enzymes/Transferase/PORCN Hello Bio HB0344
      Inhibitor of Wnt processing and secretion. Inactivates PORCN, a membrane-bound O-acyltransferase (MBOAT), and selectively inhibits palmitoylation of Wnt. Blocks Wnt-dependent phosphorylation of Lrp6 r eceptor and Dvl2, and ?-catenin accumulation. Suppresses self-renewal in R1 embryonic stem cells. Tocris Bioscience 3533
      Inhibitor of Wnt processing and secretion. Inactivates PORCN, a membrane-bound O-acyltransferase (MBOAT), and selectively inhibits palmitoylation of Wnt. Blocks Wnt-dependent phosphorylation of Lrp6 receptor and Dvl2, and ?-catenin accumulation. Suppresses self-renewal in R1 embryonic stem cells. Tocris Bioscience 3533
      Inhibitor of Wnt processing and secretion. Inactivates PORCN, a membrane-bound O-acyltransferase (MBOAT), and selectively inhibits palmitoylation of Wnt. Blocks Wnt-dependent phosphorylation of Lrp6 receptor and Dvl2, and beta-catenin accumulation. Suppresses self-renewal in R1 embryonic stem cells. Tocris Bioscience 3533
      IWP-2 is an inactivator of Porcn function (IC50=27 nM); inhibitor of Wnt production. MedChem Express http://www.medchemexpress.com/PND-1186.html, HY-13912
      PORCN Tocris Bioscience 3533
      PORCN inhibitor; inhibits Wnt processing and secretion Tocris Bioscience 3533
      Porcupine MedChem Express HY-13912
      Potent Wnt pathway inhibitor (IC<sub>50</sub> = 27 nM) and PORCN inhibitor. Also inhibits Dishevelled-2 (Dvl2- a Wnt-Fz signalling component) and LRP5/6 phosphorylation without inducing axin stability. Also suppresses R1 ESC self-renewal. Blocks phagocytosis and secretion of pro-inflammatory cytokines. Hello Bio HB0344
      Potent Wnt pathway inhibitor and PORCN inhibitor. Suppresses R1 ESC self-renewal. Hello Bio HB0344
      Stem Cell TargetMol T2702
      Transferases Tocris Bioscience 3533
      Wnt TargetMol T2702
      Wnt/Hedgehog/Notch MedChem Express HY-13912
      Wnt/Hedgehog/Notch; MedChem Express HY-13912

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: 1.787
Molar Refractivity: 129.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 669.42
ACD/KOC (pH 5.5): 3665.95
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.02
ACD/KOC (pH 7.4): 3581.59
Polar Surface Area: 154 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 306.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-017  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.1274
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -18.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1285
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0068  (months      )
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2266
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4307
 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):  5.33E-012 Pa (4E-014 mm Hg)
  Log Koa (Koawin est  ): 23.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+005 
       Octanol/air (Koa) model:  3.21E+010 
   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 =  73.8419 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.313E+006
      Log Koc:  6.118 

 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 = 2.873 (BCF = 746.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+017  hours   (6.45E+015 days)
    Half-Life from Model Lake : 1.689E+018  hours   (7.036E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.97e-006       3.04         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

Click to predict properties on the Chemicalize site


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