(2-(2-(1H-indazol-4-yl)pyridin-4-yl)-1-fluoroethane-1,1-diyl)diphosphonic acid | 1254582-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: (2-(2-(1H-indazol-4-yl)pyridin-4-yl)-1-fluoroethane-1,1-diyl)diphosphonic acid
• 英文别名: [1-fluoro-2-[2-(1H-indazol-4-yl)pyridin-4-yl]-1-phosphonoethyl]phosphonic acid
• CAS: 1254582-86-9
• 化学式: C₁₄H₁₄FN₃O₆P₂
• 分子量: 401.228
• InChiKey: LLZLEHHVJFGMSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  157
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  tetraisopropyl (2-(2-(1H-indazol-4-yl)pyridin-4-yl)-1-fluoroethane-1,1-diyl)bis(phosphonate) 在 盐酸 、 水 作用下， 生成 (2-(2-(1H-indazol-4-yl)pyridin-4-yl)-1-fluoroethane-1,1-diyl)diphosphonic 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

• [EN] HETEROCYCLYL-PYRIDINYL-BASED BIPHOSPHONIC ACID, PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, COMPOSITION THEREOF AND METHOD OF USE THEREOF<br/>[FR] ACIDE HÉTÉROCYCLYLE-PYRIDINYLE BISPHOSPHONIQUE, SEL PHARMACEUTIQUEMENT ACCEPTABLE DE CELUI-CI, COMPOSITION EN CONTENANT ET SON PROCÉDÉ D'UTILISATION
  申请人：UNIV MCGILL

  公开号：WO2011147038A1

  公开（公告）日：2011-12-01

  The present invention relates to novel compounds, compositions containing said compounds and methods for inhibiting human farnesyl pyrophosphate synthase or for the treatment or prevention of disease conditions using said compounds, which may also be useful in the inhibition of FPPS enzymes of microorganisms and protozoan parasites such as the groups of Leishmania, Plasmodium, Trypanosoma, Toxoplasma and Cryptosporidium.

  本发明涉及新化合物、含有该化合物的组合物以及通过使用该化合物抑制人类法尼基焦磷酸合成酶或用于治疗或预防疾病状况的方法，该化合物也可能对微生物和原生动物寄生虫的FPPS酶的抑制具有用处，例如利什曼原虫、疟原虫、锥虫、弓形虫和隐孢子虫。
• 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