3-((4-(3-(4-(benzyloxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)methyl)pentan-3-ol

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-((4-(3-(4-(benzyloxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)methyl)pentan-3-ol
• 英文别名: 3-{4-[1-(4-benzyloxy-3-methyl-phenyl)-1-ethyl-propyl]-2-methyl-phenoxymethyl}-pentan-3-ol；3-[[2-methyl-4-[3-(3-methyl-4-phenylmethoxyphenyl)pentan-3-yl]phenoxy]methyl]pentan-3-ol
• 化学式: C₃₂H₄₂O₃
• 分子量: 474.684
• InChiKey: XRNIHYUYXXMATD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  35
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-((4-(3-(4-(benzyloxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)methyl)pentan-3-ol 在 氢气 、 palladium(II) hydroxide 作用下， 以 甲醇 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Structural development of non-secosteroidal vitamin D receptor (VDR) ligands without any asymmetric carbon

  摘要：

  Non-secosteroidal VDR ligands without any assymmetric carbon were designed and synthesized based on the structure of the previously reported non-secosteroidal VDR agonist LG190178. The VDR-agonistic activity of all synthesized compounds was evaluated, and 7b emerged as a potent agonist activity with an EC50 value of 9.26 nM. Moreover, a docking simulation analysis was also performed to determine the binding mode of 7b with VDR-LBD.

  DOI：

  10.1016/j.bmc.2018.11.008
• 作为产物：
  描述：

  3,3-bis[4-hydroxy-3-methylphenyl]pentane 在 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 26.5h， 生成 3-((4-(3-(4-(benzyloxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)methyl)pentan-3-ol
  参考文献：
  名称：

  Structural development of non-secosteroidal vitamin D receptor (VDR) ligands without any asymmetric carbon

  摘要：

  Non-secosteroidal VDR ligands without any assymmetric carbon were designed and synthesized based on the structure of the previously reported non-secosteroidal VDR agonist LG190178. The VDR-agonistic activity of all synthesized compounds was evaluated, and 7b emerged as a potent agonist activity with an EC50 value of 9.26 nM. Moreover, a docking simulation analysis was also performed to determine the binding mode of 7b with VDR-LBD.

  DOI：

  10.1016/j.bmc.2018.11.008

文献信息

• Vitamin D Receptor Modulators
  申请人：Bunel Emilio Enrique

  公开号：US20080200552A1

  公开（公告）日：2008-08-21

  The present invention relates to novel, non-secosteroidal, hydroxyl substituted, carbon-linked diaryl compounds with vitamin D receptor (VDR) modulating activity that are less hypercalcemic than 1?,25 dihydroxy vitamin D3. These compounds are useful for treating bone disease and psoriasis.

  本发明涉及一种新颖的、非次级甾体的、羟基取代的、碳链连接的二芳基化合物，具有维生素D受体(VDR)调节活性，且其对血钙升高的作用比1α，25-二羟基维生素D3小。这些化合物可用于治疗骨病和牛皮癣。
• Vitamin D receptor modulators
  申请人：Eli Lilly and Company

  公开号：US07595345B2

  公开（公告）日：2009-09-29

  The present invention relates to novel, non-secosteroidal, hydroxyl substituted, carbon-linked diaryl compounds with vitamin D receptor (VDR) modulating activity that are less hypercalcemic than 1?,25 dihydroxy vitamin D3. These compounds are useful for treating bone disease and psoriasis.

  本发明涉及一种新型的、非二环甾体的、羟基取代的、碳链连接的二芳基化合物，具有维生素D受体（VDR）调节活性，其低于1α,25-二羟基维生素D3时的高钙血症。这些化合物可用于治疗骨疾病和牛皮癣。
• [EN] VITAMIN D RECEPTOR MODULATORS<br/>[FR] MODULATEURS DU RECEPTEUR DE LA VITAMINE D
  申请人：LILLY CO ELI

  公开号：WO2005051893A3

  公开（公告）日：2005-07-14
• VITAMIN D RECEPTOR MODULATORS
  申请人：ELI LILLY AND COMPANY

  公开号：EP1687258A2

  公开（公告）日：2006-08-09
• US7595345B2
  申请人：——

  公开号：US7595345B2

  公开（公告）日：2009-09-29