[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol | 677766-29-9

• 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-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
• CAS: 677766-29-9
• 化学式: C₁₄H₁₇NO₂
• 分子量: 231.294
• InChiKey: WSGKTJHPAFJCSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  34.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol 在 迭氮酸 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以61%的产率得到
  参考文献：
  名称：

  Novel pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase inhibitors

  摘要：

  Pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase (OSC) inhibitors 3 and 4 were discovered by conducting a virtual screening, a docking study based on the crystallographic structure of OSC, and biological assays. The hit rate of the assays was increased by establishing appropriate substructural filters in the virtual screening stage. Amide derivatives of 8 and 12 preserved the inhibitory activity of parent compound 3, which provided a reasonable starting point for further structure-activity-relationship (SAR) studies on related compounds. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.131
• 作为产物：
  描述：

  ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate 在 二异丁基氢化铝 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以16%的产率得到[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanol
  参考文献：
  名称：

  Novel pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase inhibitors

  摘要：

  Pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase (OSC) inhibitors 3 and 4 were discovered by conducting a virtual screening, a docking study based on the crystallographic structure of OSC, and biological assays. The hit rate of the assays was increased by establishing appropriate substructural filters in the virtual screening stage. Amide derivatives of 8 and 12 preserved the inhibitory activity of parent compound 3, which provided a reasonable starting point for further structure-activity-relationship (SAR) studies on related compounds. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.131

文献信息

• Novel pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase inhibitors
  作者：Takumi Watanabe、Yoji Umezawa、Yoshikazu Takahashi、Yuzuru Akamatsu

  DOI：10.1016/j.bmcl.2010.07.131

  日期：2010.10

  Pyrrole- and 1,2,3-triazole-based 2,3-oxidosqualene cyclase (OSC) inhibitors 3 and 4 were discovered by conducting a virtual screening, a docking study based on the crystallographic structure of OSC, and biological assays. The hit rate of the assays was increased by establishing appropriate substructural filters in the virtual screening stage. Amide derivatives of 8 and 12 preserved the inhibitory activity of parent compound 3, which provided a reasonable starting point for further structure-activity-relationship (SAR) studies on related compounds. (C) 2010 Elsevier Ltd. All rights reserved.