(2S)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid | 801239-80-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (2S)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
• CAS: 801239-80-5
• 化学式: C₂₈H₄₃N₃O₁₀
• 分子量: 581.664
• InChiKey: WOQCQCCSMRWVSO-QHCPKHFHSA-N

物化性质

• 沸点：
  762.3±60.0 °C(Predicted)
• 密度：
  1.183±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  41
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  162
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  (2S)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid 在 N-甲基吗啉 、 sodium hydroxide 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 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：

  N-(benzyloxycarbonyl)-L-aspartic acid 4-methyl ester 在 palladium on activated charcoal 氢气 、 碳酸氢钠 、 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 四氢呋喃 、 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 (2S)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
  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：US20040014964A1

  公开（公告）日：2004-01-22

  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.

  本发明描述了新颖化合物的公式：(Q) d-Ln-Ch，用于癌症的诊断和治疗，患者肿瘤成像方法，以及患者癌症治疗的方法。本发明还提供了新颖化合物，用于监测治疗性血管生成和新血管生成的破坏。本发明进一步提供了新颖化合物，用于成像动脉粥样硬化、再狭窄、心肌缺血和心肌再灌注损伤。本发明还提供了新颖化合物，用于类风湿性关节炎的治疗。这些药物由结合到在血管生成期间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。可成像基团是伽马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。
• 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。
• US6548663B1
  申请人：——

  公开号：US6548663B1

  公开（公告）日：2003-04-15
• 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