2-(5-methoxy-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine

• 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: 2-(5-methoxy-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
• 化学式: C₁₇H₁₉N₃O
• 分子量: 281.357
• InChiKey: SITJZFKKZGHMHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  49.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  氯化烟碱盐酸盐 在 硼烷 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 7.0h， 生成 2-(5-methoxy-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
  参考文献：
  名称：

  Optimization of a pharmacophore model for 5-HT4 agonists using CoMFA and receptor based alignment

  摘要：

  Twenty two 5-HT4 agonists obtained from our laboratory and the recent literature were used to develop a CoMFA model to predict 5-HT4 agonist activity. Two models were produced and compared for predictivity, the first by alignments based on atom overlapping (model A) and the second by adding agonist binding site interacting points of the 5-HT4 receptor (model B). Comparison of the two models showed that the q(2) value for model A was 0.564 vs. 0.582 for model B. Model B indicated that the predictive power model stems from far lower steric contributions, 0.270 compared to model A's 0.502. The dominant defining features were the electrostatic contributions for model B, 0.664 up from 0.477 in model A. The contributions from the LogP factor were minimal, 0.085 in both models. The synthesized compounds showed agonist activity at mu mol level. (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2005.07.017

文献信息

• Optimization of a pharmacophore model for 5-HT4 agonists using CoMFA and receptor based alignment
  作者：M ISKANDER、L LEUNG、T BULEY、F AYAD、J DIIULIO、Y TAN、I COUPAR

  DOI：10.1016/j.ejmech.2005.07.017

  日期：2006.1

  Twenty two 5-HT4 agonists obtained from our laboratory and the recent literature were used to develop a CoMFA model to predict 5-HT4 agonist activity. Two models were produced and compared for predictivity, the first by alignments based on atom overlapping (model A) and the second by adding agonist binding site interacting points of the 5-HT4 receptor (model B). Comparison of the two models showed that the q(2) value for model A was 0.564 vs. 0.582 for model B. Model B indicated that the predictive power model stems from far lower steric contributions, 0.270 compared to model A's 0.502. The dominant defining features were the electrostatic contributions for model B, 0.664 up from 0.477 in model A. The contributions from the LogP factor were minimal, 0.085 in both models. The synthesized compounds showed agonist activity at mu mol level. (c) 2005 Elsevier SAS. All rights reserved.