| 870622-76-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 870622-76-7
• 化学式: C₆₇H₈₀N₈O₁₄
• 分子量: 1221.42
• InChiKey: KVTIVCYAUMONFF-AZIUHZTNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.81
• 重原子数：
  89.0
• 可旋转键数：
  20.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  277.74
• 氢给体数：
  6.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 反应 12.0h， 以75%的产率得到
  参考文献：
  名称：

  Selective Inhibitors of the Serine Protease Plasmin:  Probing the S3 and S3‘ Subsites Using a Combinatorial Library

  摘要：

  A combinatorial library of 400 serine protease inhibitors with the general structure Cbz-X-aa-Trp-cyclohexanone-Trp-Y-aa-OH has been constructed. The library was synthesized on the solid phase using mix-and-split synthesis, where 20 different amino acids were incorporated at both the X-aa and Y-aa positions. These two positions correspond to the S3 and S3' subsites of the active site. Iterative deconvolution was used to identify hits from the library. The library was screened against four serine proteases: plasmin, kallikrein, thrombin, and trypsin. Seven inhibitors from the library that showed promising activities were resynthesized using solutionphase methods. Four of these compounds were good inhibitors of plasmin with IC50 values in the range of 2.7 - 3.6 mu M. The most potent of these inhibitors showed > 150-fold selectivity for plasmin when compared to the other three serine proteases.

  DOI：

  10.1021/jm050488k
• 作为产物：
  描述：

  Boc-L-Trp-L-Ala-OMe 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.33h， 生成
  参考文献：
  名称：

  Selective Inhibitors of the Serine Protease Plasmin:  Probing the S3 and S3‘ Subsites Using a Combinatorial Library

  摘要：

  A combinatorial library of 400 serine protease inhibitors with the general structure Cbz-X-aa-Trp-cyclohexanone-Trp-Y-aa-OH has been constructed. The library was synthesized on the solid phase using mix-and-split synthesis, where 20 different amino acids were incorporated at both the X-aa and Y-aa positions. These two positions correspond to the S3 and S3' subsites of the active site. Iterative deconvolution was used to identify hits from the library. The library was screened against four serine proteases: plasmin, kallikrein, thrombin, and trypsin. Seven inhibitors from the library that showed promising activities were resynthesized using solutionphase methods. Four of these compounds were good inhibitors of plasmin with IC50 values in the range of 2.7 - 3.6 mu M. The most potent of these inhibitors showed > 150-fold selectivity for plasmin when compared to the other three serine proteases.

  DOI：

  10.1021/jm050488k