Cancer remains a paramount global health challenge with multifaceted mechanisms driving its proliferation. One pivotal target in this complex landscape is the Mitotic kinesin Eg5, a key player during cell division. Inhibiting this protein holds immense potential to combat cancer effectively. Building on a recent breakthrough, our study aims to enhance the inhibitory efficacy against Eg5 by optimizing a promising novel compound identified in our previous research, which has shown superior inhibitory properties compared to a standard treatment. As we progress through the drug discovery funnel, our focus shifts to lead optimization. We seek to elevate the binding affinity of the lead compound while simultaneously enhancing its Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties. This optimization phase is critical for ensuring the compound's therapeutic efficacy, safety, and potential for clinical translation. Our proposed research aligns with the urgent need for innovative cancer treatments and addresses a vital aspect of drug development. By refining the lead compound's molecular interactions and ADMET profile, we endeavor to contribute to the advancement of targeted cancer therapy, potentially bringing us closer to a transformative solution in the battle against cancer.