2,3-Difluorophenylalanine derivative, 23a | 1194487-60-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2,3-Difluorophenylalanine derivative, 23a
• 英文别名: [(2R)-3-(2,3-difluorophenyl)-2-(naphthalene-2-carbonylamino)propyl] dihydrogen phosphate
• CAS: 1194487-60-9
• 化学式: C₂₀H₁₈F₂NO₅P
• 分子量: 421.337
• InChiKey: ZUKHRNYRZINLAJ-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  95.9
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  、 2-萘甲酰氯 在 sodium carbonate 作用下， 以 水 为溶剂， 生成 2,3-Difluorophenylalanine derivative, 23a
  参考文献：
  名称：

  Structure-based design of novel human Pin1 inhibitors (I)

  摘要：

  Pin1 is a member of the cis-trans peptidyl-prolyl isomerase family with potential anti-cancer therapeutic value. Here we report structure-based de novo design and optimization of novel Pin1 inhibitors. Without a viable lead from internal screenings, we designed a series of novel Pin1 inhibitors by interrogating and exploring a protein crystal structure of Pin1. The ligand efficiency of the initial concept molecule was optimized with integrated SBDD and parallel chemistry approaches, resulting in a more attractive lead series. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.08.034