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新型生长抑素受体亚型5(SSTR5)拮抗剂的发现:药理学研究以及改善药代动力学特征和人醚-去极化相关基因(hERG)抑制作用的设计

Discovery of novel somatostatin receptor subtype 5 (SSTR5) antagonists: Pharmacological studies and design to improve pharmacokinetic profiles and human Ether-a-go-go-related gene (hERG) inhibition.

作者信息

Yamasaki Takeshi, Hirose Hideki, Yamashita Tohru, Takakura Nobuyuki, Morimoto Sachie, Nakahata Takashi, Kina Asato, Nakano Yoshihide, Okano Tamura Yumiko, Sugama Jun, Odani Tomoyuki, Shimizu Yuji, Iwasaki Shinji, Watanabe Masanori, Maekawa Tsuyoshi, Kasai Shizuo

机构信息

Research Division, Takeda Pharmaceutical Co., Ltd., 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

Research Division, Takeda Pharmaceutical Co., Ltd., 26-1, Muraoka-Higashi 2-Chome, Fujisawa, Kanagawa 251-8555, Japan.

出版信息

Bioorg Med Chem. 2017 Aug 1;25(15):4153-4162. doi: 10.1016/j.bmc.2017.06.003. Epub 2017 Jun 13.

DOI:10.1016/j.bmc.2017.06.003
PMID:28622905
Abstract

Somatostatin (SST) is a peptide hormone comprising 14 or 28 amino acids that inhibits endocrine and exocrine secretion via five distinct G-protein-coupled receptors (SSTR1-5). SSTR5 has an important role in inhibiting the secretion of pancreatic and gastrointestinal hormones (e.g., insulin, GLP-1, PYY) through the binding of SSTs; hence, SSTR5 antagonists are expected to be novel anti-diabetic drugs. In the course of our lead generation program of SSTR5 antagonists, we have discovered a novel spiroazetidine derivative 3a. However, pharmacological evaluation of 3a revealed that it had to be administered at a high dose (100mg/kg) to show a persistent glucose-lowering effect in an oral glucose tolerance test (OGTT). We therefore initiated an optimization study based on 3a aimed at improving the antagonistic activity and mean residence time (MRT), resulting in the identification of 2-cyclopropyl-5-methoxybiphenyl derivative 3k. However, 3k did not show a sufficient persistent glucose-lowering effect in an OGTT; moreover, hERG inhibition was observed. Hence, further optimization study of the biphenyl moiety of compound 3k, focused on improving the pharmacokinetic (PK) profile and hERG inhibition, was conducted. Consequently, the introduction of a chlorine atom at the 6-position on the biphenyl moiety addressed a putative metabolic soft spot and increased the dihedral angle of the biphenyl moiety, leading to the discovery of 3p with an improved PK profile and hERG inhibition. Furthermore, 3p successfully exhibited a persistent glucose-lowering effect in an OGTT at a dose of 3mg/kg.

摘要

生长抑素(SST)是一种由14个或28个氨基酸组成的肽类激素,它通过五种不同的G蛋白偶联受体(SSTR1 - 5)抑制内分泌和外分泌。SSTR5在通过SSTs结合抑制胰腺和胃肠激素(如胰岛素、胰高血糖素样肽 - 1、肽YY)分泌方面具有重要作用;因此,SSTR5拮抗剂有望成为新型抗糖尿病药物。在我们的SSTR5拮抗剂先导化合物发现计划过程中,我们发现了一种新型螺氮杂环丁烷衍生物3a。然而,对3a的药理学评估显示,在口服葡萄糖耐量试验(OGTT)中,它必须以高剂量(100mg/kg)给药才能显示出持续的降糖效果。因此,我们基于3a启动了一项优化研究,旨在提高拮抗活性和平均驻留时间(MRT),从而鉴定出2 - 环丙基 - 5 - 甲氧基联苯衍生物3k。然而,3k在OGTT中并未显示出足够的持续降糖效果;此外,还观察到了对人醚 - 去极化激活的钾离子通道(hERG)的抑制作用。因此,针对化合物3k的联苯部分进行了进一步的优化研究,重点是改善药代动力学(PK)特征和hERG抑制作用。结果,在联苯部分的6位引入氯原子解决了一个假定的代谢薄弱点,并增加了联苯部分的二面角,从而发现了具有改善的PK特征和hERG抑制作用的3p。此外,3p在3mg/kg的剂量下在OGTT中成功表现出持续的降糖效果。

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