[(S)-1-(5-Isoquinolin-6-yl-pyridin-3-yloxymethyl)-2-(1-methyl-1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester | 904324-67-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: [(S)-1-(5-Isoquinolin-6-yl-pyridin-3-yloxymethyl)-2-(1-methyl-1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester
• CAS: 904324-67-0
• 化学式: C₃₁H₃₂N₄O₃
• 分子量: 508.62
• InChiKey: HHAROCDOLAIMTN-SANMLTNESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  78.27
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [(S)-1-(5-Isoquinolin-6-yl-pyridin-3-yloxymethyl)-2-(1-methyl-1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (1S)-2-(5-Isoquinolin-6-yl-pyridin-3-yloxy)-1-(1-methyl-1H-indol-3-ylmethyl)-ethylamine
  参考文献：
  名称：

  Identification of a novel 3,5-disubstituted pyridine as a potent, selective, and orally active inhibitor of Akt1 kinase

  摘要：

  Based on lead compounds 2 and 3 a series of 3,5-disubstituted pyridines have been designed and evaluated for inhibition of AKT/PKB. Modifications at the 3 position of the pyridine ring led to a number of potent compounds with improved physical properties, resulting in the identification of 11g as a promising, orally active Akt inhibitor. The synthesis, structure-activity relationship studies, and pharmacokinetic data are presented in this paper. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.046
• 作为产物：
  描述：

  N-boc-1-甲基-L-色氨酸 在 四(三苯基膦)钯 、 六甲基二锡 、 三苯基膦 、 偶氮二甲酸二乙酯 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 、 甲苯 为溶剂， 生成 [(S)-1-(5-Isoquinolin-6-yl-pyridin-3-yloxymethyl)-2-(1-methyl-1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Identification of a novel 3,5-disubstituted pyridine as a potent, selective, and orally active inhibitor of Akt1 kinase

  摘要：

  Based on lead compounds 2 and 3 a series of 3,5-disubstituted pyridines have been designed and evaluated for inhibition of AKT/PKB. Modifications at the 3 position of the pyridine ring led to a number of potent compounds with improved physical properties, resulting in the identification of 11g as a promising, orally active Akt inhibitor. The synthesis, structure-activity relationship studies, and pharmacokinetic data are presented in this paper. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.046