Distribution coefficient (D7.4) values of COTI-NH2 were determined by the shake-flask method in n-octanol/buffered aqueous solution at pH 7.4 in 20 mM phosphate buffer (0.10 M KCl) at 25.0 ± 0.2 °C following a similar approach to that reported in our previous works [8 (link),20 (link)]. The other compounds and all of their Cu(II) complexes were too lipophilic to obtain experimental data. Thus, the logP values were calculated for COTI-NMeCy, COTI-Nme2, and COTI-2 (MarvinSketch,version 16.12.12.0, calculation module developed by ChemAxon (Budapest, Hungary), MarvinSketch/">http://www.chemaxon.com/products/marvin/MarvinSketch/ (accessed on 20 August 2022)).
The thermodynamic solubility of COTI-NMeCy, COTI-Nme2, COTI-NH2, and COTI-2 was measured for the saturated solutions in water at pH 7.4 (20 mM HEPES buffer) at 25.0 ± 0.1 °C. The concentrations of the compounds were determined by UV-vis spectrophotometry using stock solutions of the compounds with known concentrations dissolved in pure DMSO, and 50% and 1% (v/v) DMSO/buffered aqueous solution for the calibration. The parallel artificial membrane permeability assay (PAMPA) was applied for the ligands with a Corning Gentest pre-coated PAMPA Plate System [24 (link)]. Peff values were calculated according to the equation reported by Yu et al. [25 (link)].
The thermodynamic solubility of COTI-NMeCy, COTI-Nme2, COTI-NH2, and COTI-2 was measured for the saturated solutions in water at pH 7.4 (20 mM HEPES buffer) at 25.0 ± 0.1 °C. The concentrations of the compounds were determined by UV-vis spectrophotometry using stock solutions of the compounds with known concentrations dissolved in pure DMSO, and 50% and 1% (v/v) DMSO/buffered aqueous solution for the calibration. The parallel artificial membrane permeability assay (PAMPA) was applied for the ligands with a Corning Gentest pre-coated PAMPA Plate System [24 (link)]. Peff values were calculated according to the equation reported by Yu et al. [25 (link)].
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