Pipecolate deriv., 9 | 1194486-60-6

• 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
• 英文名称: Pipecolate deriv., 9
• 英文别名: 4-phenylbutyl (2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]piperidine-2-carboxylate
• CAS: 1194486-60-6
• 化学式: C₂₆H₃₄N₂O₄
• 分子量: 438.567
• InChiKey: YIXGYTVGAPWXES-RPWUZVMVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  32
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  78.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Pipecolate deriv., 9 、 二苯基N,N'-二异丙基亚磷酰胺 在 四氮唑 作用下， 生成
  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
• 作为产物：
  描述：

  、 D-苯丙氨醇 在 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 10.0h， 生成 Pipecolate deriv., 9
  参考文献：
  名称：

  Phosphate/sulfate ester compounds and pharmaceutical composition for inhibiting protein interacting NIMA (PIN1)

  摘要：

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、感染性疾病和神经退行性脑障碍的方法。

  公开号：

  US20050250742A1

文献信息

• [EN] PHOSPHATE/SULFATE ESTER COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS FOR INHIBITING PROTEIN INTERACTING NIMA (PIN1)<br/>[FR] COMPOSES A BASE D'ESTERS DE SULFATE/PHOSPHATE ET COMPOSITIONS PHARMACEUTIQUES INHIBANT L'ACTIVITE DE NIMA INTERAGISSANT AVEC DES PROTEINES (PIN1)
  申请人：PFIZER

  公开号：WO2004087720A1

  公开（公告）日：2004-10-14

  Phosphate/sulfate ester compounds that modulate and/or inhibit the activity of protein interacting NIMA (PIN1), and to pharmaceutical compositions containing such compounds are described. The invention is also directed to the therapeutic or prophylactic use of such compounds and compositions, and to methods of treating disorders characterized by hypertension, inappropriate cell proliferation, infectious diseases, and neurodegenerative brain disorders, by administering effective amounts of such compounds.

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、传染性疾病和神经退行性脑障碍的方法。
• Phosphate/sulfate ester compounds and pharmaceutical composition for inhibiting protein interacting NIMA (PIN1)
  申请人：Dagostino Eleanor

  公开号：US20050250742A1

  公开（公告）日：2005-11-10

  Phosphate/sulfate ester compounds that modulate and/or inhibit the activity of protein interacting NIMA (PIN1), and to pharmaceutical compositions containing such compounds are described. The invention is also directed to the therapeutic or prophylactic use of such compounds and compositions, and to methods of treating disorders characterized by hypertension, inappropriate cell proliferation, infectious diseases, and neurodegenerative brain disorders, by administering effective amounts of such compounds.

  磷酸/硫酸酯化合物能够调节和/或抑制与蛋白质相互作用的NIMA（PIN1）的活性，以及包含此类化合物的药物组合物。本发明还涉及此类化合物和组合物的治疗或预防用途，以及通过施用有效量的此类化合物来治疗表现为高血压、不适当的细胞增殖、感染性疾病和神经退行性脑障碍的方法。
• 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.