ChemSpider 2D Image | 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione | C29H23N5O3S

2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC29H23N5O3S
  • Average mass521.590 Da
  • Monoisotopic mass521.152161 Da
  • ChemSpider ID2256237

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[3-[[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]propyl]- [ACD/Index Name]
2-(3-{[4-(4-Methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-{[4-(4-Méthoxyphényl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-{[4-(4-Methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
838818-26-1 [RN]
[838818-26-1] [RN]
2-(3-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(3-{[4-(4-methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Target Organs:

      Wnt/beta-catenin inhibitor TargetMol T3062

    • Bio Activity:

      ?-catenin MedChem Express HY-16910
      Cell signaling/Wnt signaling/β-catenin Hello Bio HB0657
      Enzymes Tocris Bioscience 4855
      Enzymes/Polymerase/Tankyrase (TNKS) Hello Bio HB0657
      Enzymes/Transferase/Tankyrase (TNKS) Hello Bio HB0657
      Inhibitor of Wnt/?-catenin signaling (EC50 ~ 75 nM). Inhibits auto-ADP-ribosylation of tankyrase 2 (TNKS2) (IC50 ~15 nM); prevents the ubiquitination and degradation of axin. Tocris Bioscience 4855
      Inhibitor of Wnt/beta-catenin signaling (EC50 ~ 75 nM). Inhibits auto-ADP-ribosylation of tankyrase 2 (TNKS2) (IC50 ~15 nM); prevents the ubiquitination and degradation of axin. Tocris Bioscience 4855
      Polymerases Tocris Bioscience 4855
      Potent tankyrase (TNKS) inhibitor (IC<sub>50</sub> values are 15 and 26 nM for TNKS2 and TNKS1 respectively). Inhibits the auto-ADP-ribosylation of tankyrase and Wnt/&beta;-catenin signaling in cancer cell lines and embryonic stem cells (EC<sub>50</sub> = 75 nM). Hello Bio HB0657
      Potent tankyrase inhibitor Tocris Bioscience 4855
      Potent tankyrase inhibitor. Wnt signaling inhibitor. Hello Bio HB0657
      Stem Cell TargetMol T3062
      Tankyrase Tocris Bioscience 4855
      TNKS2 TargetMol T3062
      Type/Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0657
      WIKI4 is a potent inhibitor of Wnt/?-catenin signaling (EC50 ~ 75 nM); inhibits auto-ADP-ribosylation of tankyrase 2 (TNKS2) (IC50 ~15 nM). MedChem Express HY-16910
      Wnt/Hedgehog/Notch MedChem Express HY-16910
      Wnt/Hedgehog/Notch; MedChem Express HY-16910

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

Density: 1.4±0.1 g/cm3
Boiling Point: 783.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 427.4±35.7 °C
Index of Refraction: 1.716
Molar Refractivity: 148.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2054.40
ACD/KOC (pH 5.5): 8181.07
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2054.51
ACD/KOC (pH 7.4): 8181.52
Polar Surface Area: 116 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 378.1±7.0 cm3

Click to predict properties on the Chemicalize site


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