
doi: 10.1021/jm3016377
pmid: 23360431
A series of highly potent HIV-1 attachment inhibitors with 4-fluoro-6-azaindole core heterocycles that target the viral envelope protein gp120 has been prepared. Substitution in the 7-position of the azaindole core with amides (12a,b), C-linked heterocycles (12c-l), and N-linked heterocycles (12m-u) provided compounds with subnanomolar potency in a pseudotype infectivity assay and good pharmacokinetic profiles in vivo. A predictive model was developed from the initial SAR in which the potency of the analogues correlated with the ability of the substituent in the 7-position of the azaindole to adopt a coplanar conformation by either forming internal hydrogen bonds or avoiding repulsive substitution patterns. 1-(4-Benzoylpiperazin-1-yl)-2-(4-fluoro-7-[1,2,3]triazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (BMS-585248, 12m) exhibited much improved in vitro potency and pharmacokinetic properties than the previous clinical candidate BMS-488043 (1). The predicted low clearance in humans, modest protein binding, and good potency in the presence of 40% human serum for 12m led to its selection for human clinical studies.
Cell Membrane Permeability, Indoles, Anti-HIV Agents, Pyridines, Triazines, Virus Attachment, Triazoles, Crystallography, X-Ray, Piperazines, Rats, Structure-Activity Relationship, HIV-1, Microsomes, Liver, Animals, Humans, Quantum Theory, Pyrroles, Caco-2 Cells
Cell Membrane Permeability, Indoles, Anti-HIV Agents, Pyridines, Triazines, Virus Attachment, Triazoles, Crystallography, X-Ray, Piperazines, Rats, Structure-Activity Relationship, HIV-1, Microsomes, Liver, Animals, Humans, Quantum Theory, Pyrroles, Caco-2 Cells
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