tert-butyl 2-((1E)-2-{1-cyclohexyl-5-[4-(methylsulfonyl)phenyl]pyrazol-3-yl}-5-(nitrooxy)-1-azapent-1-enyloxy)acetate | 640728-08-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: tert-butyl 2-((1E)-2-{1-cyclohexyl-5-[4-(methylsulfonyl)phenyl]pyrazol-3-yl}-5-(nitrooxy)-1-azapent-1-enyloxy)acetate
• 英文别名: tert-butyl 2-[(E)-[1-[1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-nitrooxybutylidene]amino]oxyacetate
• CAS: 640728-08-1
• 化学式: C₂₆H₃₆N₄O₈S
• 分子量: 564.66
• InChiKey: OBEQIVQWPAMYFZ-XAYXJRQQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  163
• 氢给体数：
  0
• 氢受体数：
  10

文献信息

• Oxime and/or hydrozone containing nitrosated and/or nitrosylated cyclooxygenase-2 selective inhibitors, compositions and methods of use
  申请人：NitroMed, Inc.

  公开号：US20040006133A1

  公开（公告）日：2004-01-08

  The invention describes novel cyclooxygenase 2 (COX-2) selective inhibitors having at least one oxime group or hydrazone group and novel compositions comprising at least one cyclooxygenase 2 (COX-2) selective inhibitor having at least one oxime group or hydrazone group, and, optionally, at least one compound that donates, transfers or releases nitric oxide, stimulates endogenous synthesis of nitric oxide, elevates endogenous levels of endothelium-derived relaxing factor or is a substrate for nitric oxide synthase, and/or at least one therapeutic agent. The invention also provides novel kits comprising at least one COX-2 selective inhibitor having at least one oxime group or hydrazone group, optionally nitrosated and/or nitrosylated, and, optionally, at least one nitric oxide donor, and/or, optionally, at least one therapeutic agent. The novel cyclooxygenase 2 selective inhibitors of the invention having at least one oxime group or hydrazone group can be optionally nitrosated and/or nitrosylated. The invention also provides methods for treating inflammation, pain and fever; for treating and/or improving the gastrointestinal properties of COX-2 selective inhibitors; for facilitating wound healing; for treating and/or preventing renal and/or respiratory toxicity; for treating and/or preventing other disorders resulting from elevated levels of cyclooxygenase-2; and for improving the cardiovascular profile of COX-2 selective inhibitors.

  该发明描述了具有至少一个肟基团或缩醛基团的新型环氧合酶2（COX-2）选择性抑制剂，以及包含至少一个具有至少一个肟基团或缩醛基团的环氧合酶2（COX-2）选择性抑制剂的新型组合物，以及可选地至少一个供体、转移或释放一氧化氮、刺激内源性一氧化氮合成、提高内源性内皮源性舒张因子水平或是一氧化氮合酶底物的化合物，和/或至少一个治疗剂。该发明还提供了包含至少一个具有至少一个肟基团或缩醛基团的COX-2选择性抑制剂的新型试剂盒，可选地硝化和/或亚硝化，以及可选地至少一个一氧化氮供体，和/或，可选地至少一个治疗剂的试剂盒。该发明的新型环氧合酶2选择性抑制剂具有至少一个肟基团或缩醛基团，可选地硝化和/或亚硝化。该发明还提供了治疗炎症、疼痛和发热的方法；用于治疗和/或改善COX-2选择性抑制剂的胃肠特性；促进伤口愈合；用于治疗和/或预防肾脏和/或呼吸道毒性；用于治疗和/或预防由于环氧合酶-2水平升高而导致的其他疾病；以及用于改善COX-2选择性抑制剂的心血管特性的方法。
• Oxime and/or hydrazone containing nitrosated and/or nitrosylated cyclooxygenase-2 selective inhibitors, compositions and methods of use
  申请人：Ranatunge R. Ramani

  公开号：US20070155734A1

  公开（公告）日：2007-07-05

  The invention provides novel cyclooxygenase 2 (COX-2) selective inhibitors having at least one oxime group or hydrazone group and novel compositions and kits comprising at least one COX-2 selective inhibitor having at least one oxime group or hydrazone group, optionally nitrosated and/or nitrosylated, and, optionally, at least one nitric oxide donor, and/or, optionally, at least one therapeutic agent. The novel cyclooxygenase 2 selective inhibitors of the invention having at least one oxime group or hydrazone group can be optionally nitrosated and/or nitrosylated. The invention also provides methods for treating inflammation, pain and fever; for treating and/or improving the gastrointestinal properties of COX-2 selective inhibitors; for facilitating wound healing; for treating and/or preventing renal and/or respiratory toxicity; for treating and/or preventing other disorders resulting from elevated levels of cyclooxygenase-2; and for improving the cardiovascular profile of COX-2 selective inhibitors.

  本发明提供了一种新型环氧合酶2（COX-2）选择性抑制剂，其具有至少一个肟基团或肼基团，以及包含至少一个具有至少一个肟基团或肼基团的COX-2选择性抑制剂的新型组合物和试剂盒，可选地硝化和/或亚硝化，以及可选地至少一种一氧化氮供体和/或至少一种治疗剂。本发明的新型环氧合酶2选择性抑制剂具有至少一个肟基团或肼基团，可选地硝化和/或亚硝化。本发明还提供了治疗炎症、疼痛和发热的方法；用于治疗和/或改善COX-2选择性抑制剂的胃肠性能的方法；用于促进伤口愈合的方法；用于治疗和/或预防肾脏和/或呼吸毒性的方法；用于治疗和/或预防由于环氧合酶2水平升高而导致的其他疾病的方法；以及用于改善COX-2选择性抑制剂的心血管概况的方法。
• US7211598B2
  申请人：——

  公开号：US7211598B2

  公开（公告）日：2007-05-01