Rationally designing safer anilines: The challenging case of 4-aminobiphenyls

…, R Law, AG Leach, CD Mee, C Schramm

Index: Birch, Alan M.; Groombridge, Sam; Law, Robert; Leach, Andrew G.; Mee, Christine D.; Schramm, Carolin Journal of Medicinal Chemistry, 2012 , vol. 55, # 8 p. 3923 - 3933

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Citation Number: 16

Abstract

We describe how we have been able to design 4-aminobiphenyls that are nonmutagenic (inactive in the Ames test). No such 4-aminobiphenyls were known to us, but insights provided by quantum mechanical calculations have permitted us to design and synthesize some examples. Importantly, the quantum mechanical calculations could be combined with predictions of other properties of the compounds that contained the 4-aminobiphenyls so ...