ZK4044

• 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: ZK4044
• 英文别名: 4-{3-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-4-nitro-phenoxy}-benzoic acid；4-[3-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-nitrophenoxy]benzoic acid
• 化学式: C₂₅H₃₀N₂O₇
• 分子量: 470.522
• InChiKey: GXGODOFIHUMDRB-NIJIEXERSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  131
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,4-二氟硝基苯 在 4-二甲氨基吡啶 、 氨 、 sodium hydride 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 62.0h， 生成 ZK4044
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3

文献信息

• Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)
  作者：Bin Ye、Shawn Bauer、Brad O. Buckman、Ameen Ghannam、Brian D. Griedel、Seock-Kyu Khim、Wheeseong Lee、Karna L. Sacchi、Kenneth J. Shaw、Amy Liang、Qingyu Wu、Zuchun Zhao

  DOI：10.1016/s0960-894x(03)00686-3

  日期：2003.10

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.