ChemSpider 2D Image | LLY-507 | C36H42N6O


  • Molecular FormulaC36H42N6O
  • Average mass574.758 Da
  • Monoisotopic mass574.341980 Da
  • ChemSpider ID34980888

More details:

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

[1,1'-Biphenyl]-3-carboximidic acid, 5-cyano-2'-[4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl]-N-[3-(1-pyrrolidinyl)propyl]- [ACD/Index Name]
5-Cyan-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl}-N-[3-(1-pyrrolidinyl)propyl]-3-biphenylcarboximidsäure [German] [ACD/IUPAC Name]
5-Cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl}-N-[3-(1-pyrrolidinyl)propyl]-3-biphenylcarboximidic acid [ACD/IUPAC Name]
Acide 5-cyano-2'-{4-[2-(3-méthyl-1H-indol-1-yl)éthyl]-1-pipérazinyl}-N-[3-(1-pyrrolidinyl)propyl]-3-biphénylcarboximidique [French] [ACD/IUPAC Name]
1793053-37-8 [RN]

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

  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      This probe is supplied in conjunction with the Structural Genomics Consortium. For further characterization details, please visit the LLY 507 probe summary on the SGC website. Tocris Bioscience 5365
    • Bio Activity:

      Cell Cycle/DNA Damage; MedChem Express HY-19313
      Enzymes Tocris Bioscience 5365
      Histone methyltransferase(HMTase) MedChem Express HY-19313
      LLY-507 is a potent inhibitor of SMYD2 with IC50 < 15 nM, is >100-fold selective for SMYD2 over a broad range of methyltransferase and non-methyltransferase targets.;IC50 value: < 15 nM;Target: SMYD2;In vitro: LLY-507 shows the inhibitor binding in the substrate peptide binding pocket. LLY-507 is active in cells as measured by reduction of SMYD2-induced monomethylation of p53 Lys370 at submicromolar concentrations. LLY-507 inhibits the proliferation of several esophageal, liver, and breast cancer cell lines in a dose-dependent manner. LLY-507 serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes. MedChem Express HY-19313
      Lysine Methyltransferases Tocris Bioscience 5365
      Potent SMYD2 inhibitor Tocris Bioscience 5365
      Potent SMYD2 inhibitor (IC50 = 15 nM). Exhibits >100-fold selectivity for SMYD2 over 25 other methyltransferases including SMYD3, SUV420H1 and SUV420H2. Inhibits SMYD2-mediated p53 methylation in vitro. Also inhibits proliferation of a range of esophageal, liver and breast cancer cell lines. Tocris Bioscience 5365
      Transferases Tocris Bioscience 5365

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

Density: 1.2±0.1 g/cm3
Boiling Point: 790.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 431.8±35.7 °C
Index of Refraction: 1.646
Molar Refractivity: 174.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 3.37
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 33.94
ACD/KOC (pH 7.4): 62.81
Polar Surface Area: 71 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 481.0±7.0 cm3

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