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It was identified through a medicinal chemistry programme at the University of Texas Health Science Center as the lead NNMT inhibitor candidate among a series of 1-methylquinolinium analogues bearing primary amine substitutions, selected for its combination of high passive membrane permeability (confirmed in PAMPA assays), high active transport membrane permeability (confirmed in bidirectional Caco-2 cell assays), potent NNMT inhibitory activity, and high selectivity including confirmed absence of inhibitory effects on related SAM-dependent methyltransferases or enzymes in the NAD+ salvage pathway

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AOD-9604 is a synthetic copy of that region, plus one extra amino acid for stability