[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)pyridin-3-yl]-1-fluoro-1-phosphonoethyl]phosphonic acid | 1254582-58-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: [2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)pyridin-3-yl]-1-fluoro-1-phosphonoethyl]phosphonic acid
• CAS: 1254582-58-5
• 化学式: C₁₂H₁₅FN₂O₇P₂
• 分子量: 380.206
• InChiKey: XFRLGYZQDZPNGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  154
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  tetraisopropyl (2-(5-(3,5-dimethylisoxazoi-4-yI)pyridin-3-yl)-1-fluoroethane-1,1-diyl)bis(phosphonate) 在 盐酸 、 水 作用下， 生成 [2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)pyridin-3-yl]-1-fluoro-1-phosphonoethyl]phosphonic acid
  参考文献：
  名称：

  Novel bisphosphonate inhibitors of the human farnesyl pyrophosphate synthase

  摘要：

  A structure-based approach was pursued in designing novel bisphosphonate inhibitors of the human farnesyl pyrophosphate synthase (hFPPS). Preliminary SAR and structural evidence for the simultaneous binding of these inhibitors into the isopentenyl pyrophosphate (IPP) and the geranyl pyrophosphate (GPP) substrate sub-pockets of the enzyme are presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.133

文献信息

• HETEROCYCLYL-PYRIDINYL-BASED BIPHOSPHONIC ACID, PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, COMPOSITION THEREOF AND METHOD OF USE THEREOF
  申请人：Tsantrizos Youla S.

  公开号：US20130203702A1

  公开（公告）日：2013-08-08

  The present invention relates to novel compounds, compositions containing same and methods for inhibiting human farnesyl pyrophosphate synthase or for the treatment or prevention of disease conditions using said compounds;

  本发明涉及新型化合物、含有该化合物的组合物以及使用该化合物抑制人类法尼醇焦磷酸合酶或治疗或预防疾病状况的方法；
• US8816082B2
  申请人：——

  公开号：US8816082B2

  公开（公告）日：2014-08-26
• US9290526B2
  申请人：——

  公开号：US9290526B2

  公开（公告）日：2016-03-22
• Novel bisphosphonate inhibitors of the human farnesyl pyrophosphate synthase
  作者：Joris W. De Schutter、Serge Zaretsky、Sarah Welbourn、Arnim Pause、Youla S. Tsantrizos

  DOI：10.1016/j.bmcl.2010.07.133

  日期：2010.10

  A structure-based approach was pursued in designing novel bisphosphonate inhibitors of the human farnesyl pyrophosphate synthase (hFPPS). Preliminary SAR and structural evidence for the simultaneous binding of these inhibitors into the isopentenyl pyrophosphate (IPP) and the geranyl pyrophosphate (GPP) substrate sub-pockets of the enzyme are presented. (C) 2010 Elsevier Ltd. All rights reserved.