2-(1-苄基吲哚-5-基)乙酸 | 538325-56-3

• 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
• 中文名称: 2-(1-苄基吲哚-5-基)乙酸
• 英文名称: (1-Benzyl-1H-indol-5-yl)-acetic acid
• 英文别名: (1-Benzyl-1H-indol-5-yl)acetic acid；2-(1-benzylindol-5-yl)acetic acid
• CAS: 538325-56-3
• 化学式: C₁₇H₁₅NO₂
• 分子量: 265.312
• InChiKey: IZECNPQMXDMSBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  42.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Fmoc-D-丙氨酸 、 丁烯酮 、 2-(1-苄基吲哚-5-基)乙酸 生成 (R)-2-{(3R,5S)-4-[2-(1-Benzyl-1H-indol-5-yl)-acetyl]-3,5-dimethyl-2-oxo-[1,4]diazepan-1-yl}-propionamide 、 (R)-2-{(3R,5S)-4-[2-(1-Benzyl-1H-indol-5-yl)-acetyl]-3,5-dimethyl-2-oxo-[1,4]diazepan-1-yl}-propionic acid
  参考文献：
  名称：

  1,4-Diazepane-2-ones as novel inhibitors of LFA-1

  摘要：

  The design, synthesis, and biological evaluation of 1,4-diazepane-2-ones as novel LFA-1 antagonists from a scaffold-based combinatorial library are described. Initial optimization of the library lead has resulted in high-affinity antagonists of the LFA-1/ICAM-1 interaction, such as compounds 18d and 18e with IC50 values of 110 and 70 nM, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00991-5

文献信息

• 1,4-Diazepane-2-ones as novel inhibitors of LFA-1
  作者：Sompong Wattanasin、Rainer Albert、Claus Ehrhardt、Didier Roche、Michael Sabio、Ulrich Hommel、Karl Welzenbach、Gabriele Weitz-Schmidt

  DOI：10.1016/s0960-894x(02)00991-5

  日期：2003.2

  The design, synthesis, and biological evaluation of 1,4-diazepane-2-ones as novel LFA-1 antagonists from a scaffold-based combinatorial library are described. Initial optimization of the library lead has resulted in high-affinity antagonists of the LFA-1/ICAM-1 interaction, such as compounds 18d and 18e with IC50 values of 110 and 70 nM, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.