benzyl N-[bis(4-tert-butylphenoxy)phosphoryl-[4-(diaminomethylideneamino)phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid | 890136-50-2

• 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: benzyl N-[bis(4-tert-butylphenoxy)phosphoryl-[4-(diaminomethylideneamino)phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• CAS: 890136-50-2
• 化学式: C₂HF₃O₂*C₃₆H₄₃N₄O₅P
• 分子量: 756.759
• InChiKey: FJJQOIWWUZDKEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  53
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  176
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 2.0h， 以92%的产率得到benzyl N-[bis(4-tert-butylphenoxy)phosphoryl-[4-(diaminomethylideneamino)phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
  参考文献：
  名称：

  Inhibition of trypsin and urokinase by Cbz-amino(4-guanidinophenyl)methanephosphonate aromatic ester derivatives: The influence of the ester group on their biological activity

  摘要：

  The urokinase plasminogen activator is a trypsin-like serine protease, important in tumor development. Here, we report the synthesis and biochemical evaluation of selective and potent diaryl esters of phosphonic-type inhibitors for urokinase. We have found that the substituted phenyl ester ring has a strong influence oil the inhibitory activity of these compounds. This led to the most potent phosphonic inhibitor for uPA synthesized to date. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.002