
doi: 10.1021/jm2013248
pmid: 22185670
Oxadiazoles are five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom, and they exist in different regioisomeric forms. Oxadiazoles are frequently occurring motifs in druglike molecules, and they are often used with the intention of being bioisosteric replacements for ester and amide functionalities. The current study presents a systematic comparison of 1,2,4- and 1,3,4-oxadiazole matched pairs in the AstraZeneca compound collection. In virtually all cases, the 1,3,4-oxadiazole isomer shows an order of magnitude lower lipophilicity (log D), as compared to its isomeric partner. Significant differences are also observed with respect to metabolic stability, hERG inhibition, and aqueous solubility, favoring the 1,3,4-oxadiazole isomers. The difference in profile between the 1,2,4 and 1,3,4 regioisomers can be rationalized by their intrinsically different charge distributions (e.g., dipole moments). To facilitate the use of these heteroaromatic rings, novel synthetic routes for ready access of a broad spectrum of 1,3,4-oxadiazoles, under mild conditions, are described.
ERG1 Potassium Channel, Oxadiazoles, Databases, Factual, Static Electricity, CHO Cells, In Vitro Techniques, Ether-A-Go-Go Potassium Channels, Structure-Activity Relationship, Cricetulus, Isomerism, Solubility, Cyclization, Cricetinae, Microsomes, Liver, Animals, Cytochrome P-450 Enzyme Inhibitors, Humans, Quantum Theory, Computer Simulation
ERG1 Potassium Channel, Oxadiazoles, Databases, Factual, Static Electricity, CHO Cells, In Vitro Techniques, Ether-A-Go-Go Potassium Channels, Structure-Activity Relationship, Cricetulus, Isomerism, Solubility, Cyclization, Cricetinae, Microsomes, Liver, Animals, Cytochrome P-450 Enzyme Inhibitors, Humans, Quantum Theory, Computer Simulation
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