Tert-butyl 4-fluoro-3-[[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]methyl]benzoate | 801239-74-7

• 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: Tert-butyl 4-fluoro-3-[[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]methyl]benzoate
• CAS: 801239-74-7
• 化学式: C₂₇H₄₅FN₂O₇
• 分子量: 528.662
• InChiKey: GVWVADWBNUOXQS-UHFFFAOYSA-N

物化性质

• 沸点：
  599.5±50.0 °C(Predicted)
• 密度：
  1.089±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  37
• 可旋转键数：
  21
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  104
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-fluoro-3-[[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]methyl]benzoate 在 palladium on activated charcoal 氢气 、 1-羟基苯并三唑 、 苯甲醚 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Chemical Adaptor Immunotherapy:  Design, Synthesis, and Evaluation of Novel Integrin-Targeting Devices

  摘要：

  A series of beta-diketone derivatives of RGD peptidornimetics that selectively bind to alphabbeta3 and alphavbeta5 integrins were synthesized and covalently docked to the reactive lysine residues of monoclonal aldolase antibody 38C2. The resulting targeting devices strongly and selectively bound to human cancer cells expressing integrins alphavbeta3 and alphavbeta5 as analyzed by flow cytometry. In vitro and in vivo studies revealed that these novel integrin-targeting devices efficiently inhibit tumor growth. Thus, the combination of beta-diketone derivatives of RGD peptidomimetics that target cell surface integrins alphavbeta3 and alphavbeta5 with monoclonal aldolase antibodies through formation of a covalent bond of defined stoichiometry holds promise as a new approach to cancer therapy.

  DOI：

  10.1021/jm049666k
• 作为产物：
  描述：

  tert-butyl 3-(bromomethyl)-4-fluorobenzoate 、 N-Boc-4,7,10-三氧杂-1,13-十三烷二胺 以 N,N-二甲基甲酰胺 为溶剂， 以68%的产率得到Tert-butyl 4-fluoro-3-[[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]methyl]benzoate
  参考文献：
  名称：

  Chemical Adaptor Immunotherapy:  Design, Synthesis, and Evaluation of Novel Integrin-Targeting Devices

  摘要：

  A series of beta-diketone derivatives of RGD peptidornimetics that selectively bind to alphabbeta3 and alphavbeta5 integrins were synthesized and covalently docked to the reactive lysine residues of monoclonal aldolase antibody 38C2. The resulting targeting devices strongly and selectively bound to human cancer cells expressing integrins alphavbeta3 and alphavbeta5 as analyzed by flow cytometry. In vitro and in vivo studies revealed that these novel integrin-targeting devices efficiently inhibit tumor growth. Thus, the combination of beta-diketone derivatives of RGD peptidomimetics that target cell surface integrins alphavbeta3 and alphavbeta5 with monoclonal aldolase antibodies through formation of a covalent bond of defined stoichiometry holds promise as a new approach to cancer therapy.

  DOI：

  10.1021/jm049666k

文献信息

• Vitronectin receptor antagonist pharmaceuticals
  申请人：——

  公开号：US20030143235A1

  公开（公告）日：2003-07-31

  The present invention describes novel compounds of the formula: (Q) d -L n -C h , useful for the diagnosis and treatment of cancer, methods of imaging tumors in a patient, and methods of treating cancer in a patient. The present invention also provides novel compounds useful for monitoring therapeutic angiogenesis treatment and destruction of new angiogenic vasculature. The present invention further provides novel compounds useful for imaging atherosclerosis, restenosis, cardiac ischemia and myocardial reperfusion injury. The present invention still further provides novel compounds useful for the treatment of rheumatoid arthritis. The pharmaceuticals are comprised of a targeting moiety that binds to a receptor that is upregulated during angiogenesis, an optional linking group, and a therapeutically effective radioisotope or diagnostically effective imageable moiety. The imageable moiety is a gamma ray or positron emitting radioisotope, a magnetic resonance imaging contrast agent, an X-ray contrast agent, or an ultrasound contrast agent.

  本发明描述了以下式子的新化合物：（Q）d-Ln-Ch，用于癌症的诊断和治疗，用于患者肿瘤成像的方法，以及用于患者癌症治疗的方法。本发明还提供了新的化合物，用于监测治疗性血管生成和新的血管生成的破坏。本发明还提供了新的化合物，用于影像动脉粥样硬化、再狭窄、心脏缺血和心肌再灌注损伤。本发明还提供了新的化合物，用于治疗类风湿性关节炎。这些药物包括一个靶向基团，该基团结合到在血管生成过程中上调的受体上，一个可选的连接基团，以及一个治疗有效的放射性同位素或诊断有效的可成像基团。可成像基团是伽马射线或正电子发射放射性同位素、磁共振成像造影剂、X射线造影剂或超声造影剂。
• Benzodiazepine vitronectin receptor antagonist pharmaceuticals
  申请人：——

  公开号：US20030149262A1

  公开（公告）日：2003-08-07

  The present invention describes novel compounds of the formula: (Q) d —L n —C h , useful for the diagnosis and treatment of cancer, methods of imaging tumors in a patient, and methods of treating cancer in a patient. The present invention also provides novel compounds useful for monitoring therapeutic angiogenesis treatment and destruction of new angiogenic vasculature. The pharmaceuticals are comprised of a targeting moiety that binds to a receptor that is upregulated during angiogenesis, an optional linking group, and a therapeutically effective radioisotope or diagnostically effective imageable moiety. The imageable moiety is a gamma ray or positron emitting radioisotope, a magnetic resonance imaging contrast agent, an X-ray contrast agent, or an ultrasound contrast agent.

  本发明描述了新型化合物的公式：（Q）d-Ln-Ch，用于癌症的诊断和治疗，用于患者肿瘤成像的方法，以及用于患者癌症治疗的方法。本发明还提供了新型化合物，用于监测治疗性血管生成和新生血管的破坏。药物由结合到在血管生成过程中上调的受体的靶向基团、可选的连接基团和治疗有效的放射性同位素或诊断有效的可成像基团组成。可成像基团是γ射线或正电子发射放射性同位素、磁共振成像对比剂、X射线对比剂或超声对比剂。
• US6558649B1
  申请人：——

  公开号：US6558649B1

  公开（公告）日：2003-05-06
• US6569402B1
  申请人：——

  公开号：US6569402B1

  公开（公告）日：2003-05-27
• US6818201B2
  申请人：——

  公开号：US6818201B2

  公开（公告）日：2004-11-16