1-(1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl)-5-methylpyrimidine-2,4-(1H,3H)-dione

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1-(1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl)-5-methylpyrimidine-2,4-(1H,3H)-dione
• 英文别名: 1-[1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione；1-[1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl]-5-methylpyrimidine-2,4-dione
• 化学式: C₂₂H₃₀N₂O₅
• 分子量: 402.491
• InChiKey: KBLLOCCKEGVZGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  29
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  95.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  呋喃甲酰氯 、 1-(1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl)-5-methylpyrimidine-2,4-(1H,3H)-dione 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以72%的产率得到4-(5-(3-(furan-2-carbonyl)-5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-oxodecyl)-2-methoxyphenyl furan-2-carboxylate
  参考文献：
  名称：

  Synthesis, molecular docking and Brugia malayi thymidylate kinase (BmTMK) enzyme inhibition study of novel derivatives of [6]-shogaol

  摘要：

  [6]-Shogaol (1) was isolated from Zingiber officinale. Twelve novel compounds have been synthesized and evaluated for their Brugia malayi thymidylate kinase (BmTMK) inhibition activity, which plays important role for the DNA synthesis in parasite. [6]-Shogaol (1) and shogaol with thymine head group (2), 5-bromouracil head group (3), adenine head group (4) and 2-amino-3-methylpyridine head group (5) showed potential inhibitory effect on BmTMK activity. Further molecular docking studies were carried out to explore the putative binding mode of compounds 1-5. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.01.035
• 作为产物：
  描述：

  6-姜烯酚 、 胸腺嘧啶 在 三乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 以67%的产率得到1-(1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl)-5-methylpyrimidine-2,4-(1H,3H)-dione
  参考文献：
  名称：

  Synthesis, molecular docking and Brugia malayi thymidylate kinase (BmTMK) enzyme inhibition study of novel derivatives of [6]-shogaol

  摘要：

  [6]-Shogaol (1) was isolated from Zingiber officinale. Twelve novel compounds have been synthesized and evaluated for their Brugia malayi thymidylate kinase (BmTMK) inhibition activity, which plays important role for the DNA synthesis in parasite. [6]-Shogaol (1) and shogaol with thymine head group (2), 5-bromouracil head group (3), adenine head group (4) and 2-amino-3-methylpyridine head group (5) showed potential inhibitory effect on BmTMK activity. Further molecular docking studies were carried out to explore the putative binding mode of compounds 1-5. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.01.035

文献信息

• Synthesis, molecular docking and Brugia malayi thymidylate kinase (BmTMK) enzyme inhibition study of novel derivatives of [6]-shogaol
  作者：Vinay Kr Singh、Pawan K. Doharey、Vikash Kumar、J.K. Saxena、M.I. Siddiqi、Sushma Rathaur、Tadigoppula Narender

  DOI：10.1016/j.ejmech.2015.01.035

  日期：2015.3

  [6]-Shogaol (1) was isolated from Zingiber officinale. Twelve novel compounds have been synthesized and evaluated for their Brugia malayi thymidylate kinase (BmTMK) inhibition activity, which plays important role for the DNA synthesis in parasite. [6]-Shogaol (1) and shogaol with thymine head group (2), 5-bromouracil head group (3), adenine head group (4) and 2-amino-3-methylpyridine head group (5) showed potential inhibitory effect on BmTMK activity. Further molecular docking studies were carried out to explore the putative binding mode of compounds 1-5. (C) 2015 Elsevier Masson SAS. All rights reserved.