allyl 2-(4-(((((6-hydroxynaphthalen-2-yl)(imino)methyl)carbamoyl)oxy)methyl)phenoxy)acetate | 228859-13-0

• 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: allyl 2-(4-(((((6-hydroxynaphthalen-2-yl)(imino)methyl)carbamoyl)oxy)methyl)phenoxy)acetate
• CAS: 228859-13-0
• 化学式: C₂₄H₂₂N₂O₆
• 分子量: 434.448
• InChiKey: RBDWCNGIBRFCDD-UHFFFAOYSA-N

物化性质

• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  32.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  117.94
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  allyl 2-(4-(((((6-hydroxynaphthalen-2-yl)(imino)methyl)carbamoyl)oxy)methyl)phenoxy)acetate 在 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 6-脒基-2-萘酚
  参考文献：
  名称：

  Inhibition of the tissue factor/factor VIIa complex — Lead optimisation using combinatorial chemistry

  摘要：

  Following a high throughput screen (HTS) for the inhibition of the tissue factor/factor VIIa complex and the identification of a number of original hits a lead optimisation programme was initiated to improve their potency. This necessitated the development of an amidine based linker which allowed the generation of a library of amidinonaphthols prepared both by multiple parallel synthesis (MPS) and split and mix methods. The most active compound had an IC50 of 4 mu M some 10x more potent than the original lead compound, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00266-5
• 作为产物：
  描述：

  {4-[(6-Hydroxy-naphthalen-2-yl)-imino-methylcarbamoyloxymethyl]-phenoxy}-acetic acid ethyl ester 在 potassium carbonate 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 20.0h， 生成 allyl 2-(4-(((((6-hydroxynaphthalen-2-yl)(imino)methyl)carbamoyl)oxy)methyl)phenoxy)acetate
  参考文献：
  名称：

  Inhibition of the tissue factor/factor VIIa complex — Lead optimisation using combinatorial chemistry

  摘要：

  Following a high throughput screen (HTS) for the inhibition of the tissue factor/factor VIIa complex and the identification of a number of original hits a lead optimisation programme was initiated to improve their potency. This necessitated the development of an amidine based linker which allowed the generation of a library of amidinonaphthols prepared both by multiple parallel synthesis (MPS) and split and mix methods. The most active compound had an IC50 of 4 mu M some 10x more potent than the original lead compound, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00266-5