tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenylpyridin-3-yl]indazole-1-carboxylate | 864770-87-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenylpyridin-3-yl]indazole-1-carboxylate
• CAS: 864770-87-6
• 化学式: C₃₈H₄₂N₄O₅
• 分子量: 634.775
• InChiKey: FAUGCNTZXLEZOG-LJAQVGFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.2
• 重原子数：
  47
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenylpyridin-3-yl]indazole-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以78%的产率得到(S)-1-benzyl-2-[5-(3-methyl-1H-indazol-5-yl)-6-phenyl-pyridin-3-yloxy]-ethylamine
  参考文献：
  名称：

  2,3,5-Trisubstituted pyridines as selective AKT inhibitors—Part I: Substitution at 2-position of the core pyridine for ROCK1 selectivity

  摘要：

  2,3,5-Trisubstituted pyridines have been designed as potent AKT inhibitors that are selective against ROCK1 based on the comparison between AKT and ROCK1 structures. Substitution at the 2-position of the core pyridine is the key element to provide selectivity against ROCK1. An X-ray co-crystal structure of 9p in PKA supports the proposed rationale of ROCK1 selectivity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.064
• 作为产物：
  描述：

  5-[5-((2S)-2-tert-Butoxycarbonylamino-3-phenyl-propoxy)-2-chloro-pyridin-3-yl]-3-methyl-indazole-1-carboxylic Acid Tert-Butyl Ester 、 苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.33h， 以57%的产率得到tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenylpyridin-3-yl]indazole-1-carboxylate
  参考文献：
  名称：

  2,3,5-Trisubstituted pyridines as selective AKT inhibitors—Part I: Substitution at 2-position of the core pyridine for ROCK1 selectivity

  摘要：

  2,3,5-Trisubstituted pyridines have been designed as potent AKT inhibitors that are selective against ROCK1 based on the comparison between AKT and ROCK1 structures. Substitution at the 2-position of the core pyridine is the key element to provide selectivity against ROCK1. An X-ray co-crystal structure of 9p in PKA supports the proposed rationale of ROCK1 selectivity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.064

文献信息

• Inhibitors of akt activity
  申请人：Yamashita S. Dennis

  公开号：US20070185152A1

  公开（公告）日：2007-08-09

  Invented are novel pyridine compounds, the use of such compounds as inhibitors of PKB/AKT kinase activity and in the treatment of cancer and arthritis.

  发明了新型吡啶化合物，这些化合物可用作PKB/AKT激酶活性的抑制剂，并用于癌症和关节炎的治疗。