1-cyclopropyl-N-(1H-indol-4-ylmethyl)methanamine | 1339321-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1-cyclopropyl-N-(1H-indol-4-ylmethyl)methanamine
• CAS: 1339321-30-0
• 化学式: C₁₃H₁₆N₂
• 分子量: 200.283
• InChiKey: GMTINWXOERPWBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.67
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  27.82
• 氢给体数：
  2.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  5-三氟甲基吡唑-3-甲酸 、 1-cyclopropyl-N-(1H-indol-4-ylmethyl)methanamine 在 1-丙基磷酸酐 、 三乙胺 作用下， 以 乙腈 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Discovery of 3-(trifluoromethyl)-1H-pyrazole-5-carboxamide activators of the M2 isoform of pyruvate kinase (PKM2)

  摘要：

  Activators of the pyruvate kinase M2 (PKM2) are currently attracting significant interest as potential anticancer therapies. They may achieve a novel antiproliferation response in cancer cells through modulation of the classic 'Warburg effect' characteristic of aberrant metabolism. In this Letter, we describe the optimization of a weakly active screening hit to a structurally novel series of small molecule 3-(trifluoromethyl)-1H-pyrazole-5-carboxamides as potent PKM2 activators. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.028
• 作为产物：
  描述：

  4-吲哚甲醛 在 sodium tetrahydroborate 、 Mg⁽²⁺⁾*HO₄S^(1-) 作用下， 以 二氯甲烷 为溶剂， 反应 32.0h， 生成 1-cyclopropyl-N-(1H-indol-4-ylmethyl)methanamine
  参考文献：
  名称：

  Discovery of 3-(trifluoromethyl)-1H-pyrazole-5-carboxamide activators of the M2 isoform of pyruvate kinase (PKM2)

  摘要：

  Activators of the pyruvate kinase M2 (PKM2) are currently attracting significant interest as potential anticancer therapies. They may achieve a novel antiproliferation response in cancer cells through modulation of the classic 'Warburg effect' characteristic of aberrant metabolism. In this Letter, we describe the optimization of a weakly active screening hit to a structurally novel series of small molecule 3-(trifluoromethyl)-1H-pyrazole-5-carboxamides as potent PKM2 activators. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.028