1-isopropyl-N-((1R,3r,5S)-8-(6-(4-(methylsulfonamidomethyl)piperidin-1-yl)hexyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide | 1387566-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 1-isopropyl-N-((1R,3r,5S)-8-(6-(4-(methylsulfonamidomethyl)piperidin-1-yl)hexyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide
• CAS: 1387566-98-4
• 化学式: C₃₀H₄₇N₅O₂
• 分子量: 509.735
• InChiKey: VOPUYPPXVMIQOA-QYOOZWMWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  37.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  62.63
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1,6-二溴己烷 、 (S)-(+)-2-(甲氧基甲基)吡唑烷 、 1-isopropyl-1H-indazole-3-carboxylic Acid {(1S,3R,5R)-8-aza-bicyclo[3.2.1]oct-3-yl}amide 在 N,N-二异丙基乙胺 作用下， 以 甲醇 为溶剂， 生成 1-isopropyl-N-((1R,3r,5S)-8-(6-(4-(methylsulfonamidomethyl)piperidin-1-yl)hexyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide
  参考文献：
  名称：

  Discovery, oral pharmacokinetics and in vivo efficacy of a highly selective 5-HT4 receptor agonist: Clinical compound TD-2749

  摘要：

  Further application of our multivalent approach to drug discovery directed to 5-HT4 receptor agonists is described. Optimization of the linker and secondary binding amine in the indazole-tropane primary binding group series, for binding affinity and functional potency at the 5-HT4 receptor, selectivity over the 5-HT3 receptor, oral pharmacokinetics, and in vivo efficacy in models of GI motility, resulted in the identification of clinical compound TD-2749. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.05.034

文献信息

• Discovery, oral pharmacokinetics and in vivo efficacy of a highly selective 5-HT4 receptor agonist: Clinical compound TD-2749
  作者：Daniel D. Long、Scott R. Armstrong、David T. Beattie、Seok-Ki Choi、Paul R. Fatheree、Roland A.L. Gendron、Adam A. Goldblum、Patrick P. Humphrey、Daniel G. Marquess、Jeng-Pyng Shaw、Jacqueline A.M. Smith、S. Derek Turner、Ross G. Vickery

  DOI：10.1016/j.bmcl.2012.05.034

  日期：2012.7

  Further application of our multivalent approach to drug discovery directed to 5-HT4 receptor agonists is described. Optimization of the linker and secondary binding amine in the indazole-tropane primary binding group series, for binding affinity and functional potency at the 5-HT4 receptor, selectivity over the 5-HT3 receptor, oral pharmacokinetics, and in vivo efficacy in models of GI motility, resulted in the identification of clinical compound TD-2749. (C) 2012 Elsevier Ltd. All rights reserved.