Sodium;5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,6-naphthyridin-8-olate | 1153775-09-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: Sodium;5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,6-naphthyridin-8-olate
• CAS: 1153775-09-7
• 化学式: C₂₁H₁₇FN₅O₄S*Na
• 分子量: 477.451
• InChiKey: HUBLXXVCYRUKJO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.58
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  134
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 甲醇 、 sodium hydroxide 作用下， 以52%的产率得到Sodium;5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-1,6-naphthyridin-8-olate
  参考文献：
  名称：

  The use of oxadiazole and triazole substituted naphthyridines as HIV-1 integrase inhibitors. Part 1: Establishing the pharmacophore

  摘要：

  A series of HIV-1 integrase inhibitors containing a novel metal binding motif consisting of the 8-hydroxy1,6-naphthyridine core and either an oxadiazole or triazole has been identified. The design of the key structural components was based on a two-metal coordination pharmacophore. This report presents initial structure-activity data that shows the new chelation architecture delivers potent inhibition in both enzymatic and antiviral assays. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.090

文献信息

• The use of oxadiazole and triazole substituted naphthyridines as HIV-1 integrase inhibitors. Part 1: Establishing the pharmacophore
  作者：Brian A. Johns、Jason G. Weatherhead、Scott H. Allen、James B. Thompson、Edward P. Garvey、Scott A. Foster、Jerry L. Jeffrey、Wayne H. Miller

  DOI：10.1016/j.bmcl.2009.01.090

  日期：2009.3

  A series of HIV-1 integrase inhibitors containing a novel metal binding motif consisting of the 8-hydroxy1,6-naphthyridine core and either an oxadiazole or triazole has been identified. The design of the key structural components was based on a two-metal coordination pharmacophore. This report presents initial structure-activity data that shows the new chelation architecture delivers potent inhibition in both enzymatic and antiviral assays. (C) 2009 Elsevier Ltd. All rights reserved.