5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride | 1287294-00-1

• 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: 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
• CAS: 1287294-00-1；1378532-19-4
• 化学式: C₂₂H₂₁N₃O₂S*ClH
• 分子量: 427.955
• InChiKey: MEBWQMUXNMVRFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.26
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  75.3
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  去甲托品酮 在 盐酸 、 tris-(dibenzylideneacetone)dipalladium(0) 、 sodium hydride 、 potassium carbonate 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 甲醇 、 乙醚 、 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 异丙醇 、 甲苯 为溶剂， 生成 5-(1H-indol-5-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
  参考文献：
  名称：

  Epiminocyclohepta[b]indole analogs as 5-HT6 antagonists

  摘要：

  A new series of epiminocyclohepta[b]indoles with potent 5-HT6 antagonist activity were discovered and optimized using in vitro protocols. One compound from this series was progressed to advanced pharmacokinetic (PK) studies followed by 5-HT6 receptor occupancy studies. The compound was found to have excellent oral absorption, a highly favorable PK profile and demonstrated pharmacodynamic interaction with the 5-HT6 receptor as shown by ex vivo autoradiography. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.022

文献信息

• Epiminocyclohepta[b]indole analogs as 5-HT6 antagonists
  作者：Alan J. Henderson、Peter R. Guzzo、Animesh Ghosh、Jagjit Kaur、Jia-Man Koo、Kassoum Nacro、Shailaja Panduga、Rashmi Pathak、Bharat Shimpukade、Valentina Tan、Kai Xiang、Jonathan D. Wierschke、Matthew L. Isherwood

  DOI：10.1016/j.bmcl.2012.01.022

  日期：2012.2

  A new series of epiminocyclohepta[b]indoles with potent 5-HT6 antagonist activity were discovered and optimized using in vitro protocols. One compound from this series was progressed to advanced pharmacokinetic (PK) studies followed by 5-HT6 receptor occupancy studies. The compound was found to have excellent oral absorption, a highly favorable PK profile and demonstrated pharmacodynamic interaction with the 5-HT6 receptor as shown by ex vivo autoradiography. (C) 2012 Elsevier Ltd. All rights reserved.