Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists

Bioorganic and Medicinal Chemistry Letters

Volumn 25, Issue 15, 2015, Pages 2958-2962

  Deng, Qiaolin ^a   Lim, Yeon Hee ^a   Anand, Rajan ^a   Yu, Younong ^a   Kim, Jae Hun ^a   Zhou, Wei ^a   Zheng, Junying ^a   Tempest, Paul ^b   Levorse, Dorothy ^a   Zhang, Xiaoping ^a   Greene, Scott ^a   Mullins, Deborra ^a   Culberson, Chris ^a   Sherborne, Brad ^a   Parker, Eric M ^a   Stamford, Andrew ^a   Ali, Amjad ^a  

^a MERCK RESEARCH LABORATORIES   (United States)

^b Discovery Chemistry   (China)

Author keywords

Adenosine A2A receptor; Docking; hERG; MK 499; Superposition; Transformation

Indexed keywords

1' (6 CYANO 1,2,3,4 TETRAHYDRO 2 NAPHTHYL) 3,4 DIHYDRO 6 METHANESULFONAMIDOSPIRO[2H 1 BENZOPYRAN 2,4' PIPERIDIN] 4 OL; ADENOSINE A2A RECEPTOR ANTAGONIST; POTASSIUM CHANNEL HERG; QUINAZOLINE DERIVATIVE; ADENOSINE A2 RECEPTOR ANTAGONIST; ADENOSINE A2A RECEPTOR; BENZOPYRAN DERIVATIVE; ERG1 POTASSIUM CHANNEL; PIPERIDINE DERIVATIVE; TRIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL MODIFICATION; CRYSTAL STRUCTURE; DRUG POTENCY; DRUG SYNTHESIS; HUMAN; MOLECULAR DOCKING; MOLECULAR MODEL; PKA; ANTAGONISTS AND INHIBITORS; CHEMISTRY; DRUG DESIGN; METABOLISM;

ADENOSINE A2 RECEPTOR ANTAGONISTS; BENZOPYRANS; DRUG DESIGN; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; MOLECULAR DOCKING SIMULATION; PIPERIDINES; QUINAZOLINES; RECEPTOR, ADENOSINE A2A; TRIAZOLES;

EID: 84930928656     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2015.05.036     Document Type: Article

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