Cytochrome P450 1B1 is considered to be the prime reason of the cancer cells becoming resistance towards anticancer drugs. It is involved in metabolism of anti-neoplastic agents as well as bioactivation of various polycyclic aromatic hydrocarbon carcinogens. Therefore, it is of vital importance to find a selective inhibitor of CYP1B1 enzyme, which might aid in the anticancer therapies in near future. The compound 2,3,4-trimethoxy-4’- methylthiostibene is a well-known inhibitor of CYP1B1. This was chosen as a lead compound, from which an analogue that interacts with CYP1B1 was evaluated by the process of virtual screening. The resultant compound, thus selected, was modified and later synthesized. The structure and identity of the synthesized product was confirmed by thin nuclear magnetic resonance spectrometry (NMR) and mass spectrometry (MS). Later the synthesized product was subjected to 7- Ethoxyresorufin O-deethylation (EROD) assay in order to test its biological activity. Form the experiments carried along, the synthesized analogue was confirmed for its inhibitory activity against CYP1B1 enzyme.