Synthesis and Cytotoxic Activity of 1,3‐Selenazole‐2‐Amine Derivatives With Computational ADMET Profiling

Abstract

A set of newly developed 1,3‐selenazole‐2‐amine derivatives (1–4) was prepared via a modified Hantzsch‐type cyclization of appropriately substituted α‐bromoacetophenones with selenourea under reflux conditions. The synthesized compounds were tested for cytotoxic activity in HT‐29 (colon cancer), MCF‐7 (breast cancer), and L929 (mouse fibroblast) cell lines using the MTT assay. The compounds induced weak to moderate cytotoxicity in MCF‐7 cells. Among them, compound 4 showed cytotoxic activity with IC50 value of 171.10 µM, while no appreciable activity was observed against HT‐29 cells (IC50 > 300 µM). Selectivity analysis demonstrated that compound 3 exhibited low toxicity toward healthy cells. In silico ADMET analysis indicated promising pharmacokinetic and physicochemical properties, including high gastrointestinal absorption, moderate lipophilicity, and compliance with drug‐likeness rules, while predicting limited blood–brain barrier permeability. The BOILED‐Egg model further supported high intestinal absorption and peripheral activity.