Citation | Zehnder, L; Bennett, M; Meng, J; Huang, B; Ninkovic, S; Wang, F; Braganza, J; Tatlock, J; Jewell, T; Zhou, JZ; Burke, B; Wang, J; Maegley, K; Mehta, PP; Yin, MJ; Gajiwala, KS; Hickey, MJ; Yamazaki, S; Smith, E; Kang, P; Sistla, A; Dovalsantos, E; Gehring, MR; Kania, R; Wythes, M; Kung, PP Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyr J Med Chem54:3368-85 (2011) [PubMed] Article |
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SMILES | Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCc1ccccc1)C(=O)NC1CCC1 |(-9.98,-36.78,;-8.65,-36.01,;-8.65,-34.47,;-7.32,-33.7,;-7,-32.19,;-5.48,-32.03,;-4.84,-33.43,;-5.98,-34.46,;-5.98,-36.01,;-7.31,-36.79,;-4.65,-36.78,;-4.65,-38.32,;-5.98,-39.1,;-3.31,-39.09,;-1.98,-38.32,;-.64,-39.09,;-1.99,-36.77,;-3.32,-36.01,;-3.33,-34.47,;-2,-33.69,;-.66,-34.46,;.67,-33.68,;2,-34.45,;3.34,-33.68,;3.33,-32.13,;1.98,-31.37,;.66,-32.15,;-4.71,-30.69,;-5.49,-29.36,;-3.17,-30.68,;-2.4,-29.34,;-.92,-28.94,;-1.33,-27.45,;-2.82,-27.86,)| |