tert-butyl (S)-(4-(1-(4-((di-tert-butoxyphosphoryl)methyl)benzyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)butyl)carbamate | 939784-13-1

• 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: tert-butyl (S)-(4-(1-(4-((di-tert-butoxyphosphoryl)methyl)benzyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)butyl)carbamate
• CAS: 939784-13-1
• 化学式: C₄₀H₅₄N₃O₆P
• 分子量: 703.859
• InChiKey: XWLSILRUNMWLPK-XIFFEERXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.46
• 重原子数：
  50.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  106.53
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-(4-(1-(4-((di-tert-butoxyphosphoryl)methyl)benzyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)butyl)carbamate 、 三氟乙酸 以 二氯甲烷 为溶剂， 以100%的产率得到[4-[[(3S)-3-(4-aminobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]methylphosphonic acid;2,2,2-trifluoroacetic acid
  参考文献：
  名称：

  Novel 1,4-benzodiazepine derivatives with antiproliferative properties on tumor cell lines

  摘要：

  Novel 1,4-benzodiazepine compounds were synthesized and evaluated for their ability to inhibit the proliferation of tumor cells. Some compounds revealed activities in the micromolar range and were more efficient than reference compound Ro 5-4864. Preliminary SAR helped to identify critical motifs for antiproliferative activity and led to the discovery of a compound selective for a melanoma cell line, known for its resistance to chemotherapy. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.016
• 作为产物：
  描述：

  2-氨基二苯甲酮 在 palladium on activated charcoal 氢气 、 caesium carbonate 、 溶剂黄146 、 N,N-二异丙基乙胺 、 fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 tert-butyl (S)-(4-(1-(4-((di-tert-butoxyphosphoryl)methyl)benzyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)butyl)carbamate
  参考文献：
  名称：

  Novel 1,4-benzodiazepine derivatives with antiproliferative properties on tumor cell lines

  摘要：

  Novel 1,4-benzodiazepine compounds were synthesized and evaluated for their ability to inhibit the proliferation of tumor cells. Some compounds revealed activities in the micromolar range and were more efficient than reference compound Ro 5-4864. Preliminary SAR helped to identify critical motifs for antiproliferative activity and led to the discovery of a compound selective for a melanoma cell line, known for its resistance to chemotherapy. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.016