Table 3: Calculated and predicted properties the original hit, MiRo 22-401T, and three significant optimised leads....

 

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Table 3: Calculated and predicted properties the original hit, MiRo 22-401T, and three significant optimised leads. Compound (H20)Solubility BOILED-Egg and Pharmacokinetics Druglikeness code Medicinal Chemistry % lonisation at pH Log S Class GI BBB absorption permeant P-gr substrate Lipinski Ghose Veber Brenk 5 7 8 -0.03 V. Sol Low No No Yes No No O alerts 99 99 99 99 .9 .9 MiRo 22-401T 99 MiRo 22-509E 292 .9 .9 99 Assessment: Is the compound a suitable pre-clinical drug candidate? Why or why not? No Poorly absorbed -2.42 S High No No Yes Yes Yes 2 alerts 99 99 99 MiRo 22-609Q -3.23 S Alkyl Halide lodine High Yes Yes Yes Yes Yes 1 alert 4 nitrogen 0 10 10 10 0 Some toxicity issues with alkyl iodide (reactive group) Poor BBB permeant MiRo 22- -3.14 S High Yes No Yes Yes Yes O alerts 99 99 90 709A 6 P-gp substrate means poor oral bioavailability Suitable IV Can cross BBB Suitable Good Gl absorption Can cross BBB Table 3: Calculated and predicted properties the original hit, MiRo 22-401T, and three significant optimised leads. Compound (H20)Solubility BOILED-Egg and Pharmacokinetics Druglikeness code Medicinal Chemistry % lonisation at pH Log S Class GI BBB absorption permeant P-gr substrate Lipinski Ghose Veber Brenk 5 7 8 -0.03 V. Sol Low No No Yes No No O alerts 99 99 99 99 .9 .9 MiRo 22-401T 99 MiRo 22-509E 292 .9 .9 99 Assessment: Is the compound a suitable pre-clinical drug candidate? Why or why not? No Poorly absorbed -2.42 S High No No Yes Yes Yes 2 alerts 99 99 99 MiRo 22-609Q -3.23 S Alkyl Halide lodine High Yes Yes Yes Yes Yes 1 alert 4 nitrogen 0 10 10 10 0 Some toxicity issues with alkyl iodide (reactive group) Poor BBB permeant MiRo 22- -3.14 S High Yes No Yes Yes Yes O alerts 99 99 90 709A 6 P-gp substrate means poor oral bioavailability Suitable IV Can cross BBB Suitable Good Gl absorption Can cross BBB