1-Phenethyl-2-vinyl-1H-pyrrole | 860644-12-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-Phenethyl-2-vinyl-1H-pyrrole
• CAS: 860644-12-8
• 化学式: C₁₄H₁₅N
• 分子量: 197.28
• InChiKey: ZFNHQPARVSDIBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.37
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  4.93
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1-Phenethyl-2-vinyl-1H-pyrrole 在 lithium hydroxide 、 水 、 三乙胺 、 对苯二酚 、 三苯基膦 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 163.0h， 生成
  参考文献：
  名称：

  A three-residue, continuous binding epitope peptidomimetic of ShK toxin as a Kv1.3 inhibitor

  摘要：

  The ShK toxin is a polypeptide that blocks the Kv1.3 potassium channel in T-lymphocytes and has been identified as a potential therapeutic for multiple sclerosis. ShK is well characterised in terms of structure and binding, offering an attractive target for the design of structural and functional mirnetics. Building on our previous success in developing rationally designed peptidomimetics of ShK, we report a novel mimetic of the K22 Y23-R24 residues of the peptide. The mimetic was shown to inhibit the Kv1.3 channel with moderate activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.014
• 作为产物：
  描述：

  乙基溴苯 在 四丁基溴化铵 、 sodium hydride 、 caesium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 1-Phenethyl-2-vinyl-1H-pyrrole
  参考文献：
  名称：

  A three-residue, continuous binding epitope peptidomimetic of ShK toxin as a Kv1.3 inhibitor

  摘要：

  The ShK toxin is a polypeptide that blocks the Kv1.3 potassium channel in T-lymphocytes and has been identified as a potential therapeutic for multiple sclerosis. ShK is well characterised in terms of structure and binding, offering an attractive target for the design of structural and functional mirnetics. Building on our previous success in developing rationally designed peptidomimetics of ShK, we report a novel mimetic of the K22 Y23-R24 residues of the peptide. The mimetic was shown to inhibit the Kv1.3 channel with moderate activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.014