X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo2,3-dpyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor

Lee Younho; Kim Hyunkyung; Kim HaeleeCho Ha YeonJee Jun-GooSeo Kyung-AhSon Jung BeomKo EunhwaChoi Hwan GeunKim Nam DooKim Ikyon

首页> 外文期刊>Journal of Medicinal Chemistry >X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo2,3-dpyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor

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X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo2,3-dpyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor

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Triple-negative breast cancer (TNBC) is an aggressive breast-cancer subtype associated with poor prognosis and high relapse rates. Monopolar spindle 1 kinase (MPS1) is an apical dual-specificity protein kinase that is over-expressed in TNBC. We herein report a highly selective MPS1 inhibitor based on a 7H-pyrrolo2,3-dpyrimidine-5-carbonitrile scaffold. Our lead optimization was guided by key X-ray crystal structure analysis. In vivo evaluation of candidate (9) is shown to effectively mitigate human TNBC cell proliferation.

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《Journal of Medicinal Chemistry》 |2021年第10期|6985-6995|共11页
作者
Lee Younho; Kim Hyunkyung; Kim HaeleeCho Ha YeonJee Jun-GooSeo Kyung-AhSon Jung BeomKo EunhwaChoi Hwan GeunKim Nam DooKim Ikyon;
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Yonsei Univ, Coll Pharm, Incheon 21983, South Korea;

Voronoibio, Incheon 21984, South Korea;

B2Sbio, Incheon 21984, South KoreaKyungpook Natl Univ, Coll Pharm, Res Inst Pharmaceut Res, Daegu 41566, South Korea;

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正文语种英语
中图分类药学;
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X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo2,3-dpyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor

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