The invention relates to a novel anti-tumor small molecular leading compound of a targeting tumor related protein which is synthesized based on a virtual screening platform of drugs. The virtual screening platform of drugs is combined with bioinformatics and computer technology. The small molecular leading compound has the advantages of good penetrability, small toxic and side effect, simple structure and easy to synthesize and etc.; moreover, the small molecular leading compound can be combined with Tumor Necrosis Factor (TNF-alpha) to strengthen the tumor-killing effect of the TNF-alpha, thus playing the role of treating tumors. Therefore, the small molecular leading compound is expected to be developed into a novel anti-tumor drug. The small molecular leading compound also relates to amedicinal composition containing the small molecular leading compound and purposes thereof.