Abstract: Accordingly, embodiments herein disclose a compound and method of small molecule inhibitors or ligands for diagnosis and treatment of cancers such as prostate, brain, breast, etc., and neurodegenerative diseases. A new class of PSMA inhibitors called as aminoacetamide, 1, has been designed by extensive in silico studies. A simple, mild and high yielding synthetic methodology is developed for 1 and shown to have high affinity for PSMA protein. Fluorescent conjugates 22 and 25 derived from 1 show selective uptake in prostate cancer cell lines and can be used for surgical removal of tumors during intra-operative surgery. Conjugates 31 and 34 for tagging 99mTc radioisotope were synthesized. Macrocyclic chelating cores such as DOTA, NOTA or prosthetic groups can be introduced to tag radionuclides 68Ga, 64Cu, 18F and 177Lu for diagnosis and treatment of PCa, incurable mCRPC and neurodegenerative diseases such as ALS, schizophrenia and neuropathic pain that over-express PSMA protein.