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1,3,8-三氮杂螺[4.5]癸烷-2,4-二酮作为缺氧诱导因子脯氨酰羟化酶 1-3(HIF PHD1-3)的有效泛抑制剂,用于治疗贫血。

1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia.

机构信息

Department of Medicinal Chemistry, Merck Research Laboratories, Rahway, New Jersey 07065, USA.

出版信息

J Med Chem. 2012 Apr 12;55(7):2945-59. doi: 10.1021/jm201542d. Epub 2012 Feb 27.

Abstract

The discovery of 1,3,8-triazaspiro[4.5]decane-2,4-diones (spirohydantoins) as a structural class of pan-inhibitors of the prolyl hydroxylase (PHD) family of enzymes for the treatment of anemia is described. The initial hit class, spirooxindoles, was identified through affinity selection mass spectrometry (AS-MS) and optimized for PHD2 inhibition and optimal PK/PD profile (short-acting PHDi inhibitors). 1,3,8-Triazaspiro[4.5]decane-2,4-diones (spirohydantoins) were optimized as an advanced lead class derived from the original spiroindole hit. A new set of general conditions for C-N coupling, developed using a high-throughput experimentation (HTE) technique, enabled a full SAR analysis of the spirohydantoins. This rapid and directed SAR exploration has resulted in the first reported examples of hydantoin derivatives with good PK in preclinical species. Potassium channel off-target activity (hERG) was successfully eliminated through the systematic introduction of acidic functionality to the molecular structure. Undesired upregulation of alanine aminotransferese (ALT) liver enzymes was mitigated and a robust on-/off-target margin was achieved. Spirohydantoins represent a class of highly efficacious, short-acting PHD1-3 inhibitors causing a robust erythropoietin (EPO) upregulation in vivo in multiple preclinical species. This profile deems spirohydantoins as attractive short-acting PHDi inhibitors with the potential for treatment of anemia.

摘要

1,3,8-三氮杂螺[4.5]癸烷-2,4-二酮(螺噁唑烷酮)作为脯氨酰羟化酶(PHD)家族酶的泛抑制剂结构类别被发现,可用于治疗贫血。最初通过亲和选择质谱(AS-MS)鉴定的先导化合物类为螺噁唑烷酮,该类化合物通过优化可抑制 PHD2 并具有最佳 PK/PD 特征(短效 PHDi 抑制剂)。1,3,8-三氮杂螺[4.5]癸烷-2,4-二酮(螺噁唑烷酮)作为原始螺噁唑烷酮先导化合物的衍生高级先导化合物进行优化。使用高通量实验(HTE)技术开发了一套新的 C-N 偶联通用条件,可对螺噁唑烷酮进行全面的 SAR 分析。这种快速定向 SAR 探索导致了首次报道的具有良好 PK 的杂环化合物衍生物的例子。通过系统地在分子结构中引入酸性官能团,成功消除了钾通道的非靶点活性(hERG)。通过有针对性地在分子结构中引入酸性官能团,成功消除了钾通道的非靶点活性(hERG)。通过有针对性地在分子结构中引入酸性官能团,成功消除了钾通道的非靶点活性(hERG)。通过系统地在分子结构中引入酸性官能团,成功消除了钾通道的非靶点活性(hERG)。避免了丙氨酸转氨酶(ALT)肝脏酶的不必要上调,并实现了强大的靶标内外边缘。螺噁唑烷酮代表一类高效、短效的 PHD1-3 抑制剂,可在多种临床前动物体内引起强烈的促红细胞生成素(EPO)上调。该特征使螺噁唑烷酮成为有吸引力的短效 PHDi 抑制剂,具有治疗贫血的潜力。

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