2,3-Difluorophenylalanine derivative, 23b | 1194487-64-3

• 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: 2,3-Difluorophenylalanine derivative, 23b
• 英文别名: [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(2,3-difluorophenyl)propyl] dihydrogen phosphate
• CAS: 1194487-64-3
• 化学式: C₁₈H₁₆F₂NO₅PS
• 分子量: 427.365
• InChiKey: QUVKITIIOLICNV-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  124
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  苯并噻吩-2-羰酰氯 、 在 sodium carbonate 作用下， 以 水 为溶剂， 生成 2,3-Difluorophenylalanine derivative, 23b
  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

文献信息

• Structure-based design of novel human Pin1 inhibitors (I)
  作者：Chuangxing Guo、Xinjun Hou、Liming Dong、Eleanor Dagostino、Samantha Greasley、RoseAnn Ferre、Joseph Marakovits、M. Catherine Johnson、David Matthews、Barbara Mroczkowski、Hans Parge、Todd VanArsdale、Ian Popoff、Joseph Piraino、Stephen Margosiak、James Thomson、Gerrit Los、Brion W. Murray

  DOI：10.1016/j.bmcl.2009.08.034

  日期：2009.10

  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.