| 1455513-16-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1455513-16-2
• 化学式: C₂₄H₂₁FN₂O₂
• 分子量: 388.441
• InChiKey: PDDSTSWAXZNWOE-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 吡啶 、 lithium aluminium tetrahydride 、 三聚氟氰 、 氨 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 21.0h， 生成 (S)-N-(3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2,2-dimethyl-3-phenylpropyl)propane-1-sulfonamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel indazolyl glucocorticoid receptor partial agonists

  摘要：

  SAR was used to further develop an indazole class of non-steroidal glucocorticoid receptor agonists aided by a GR LBD (ligand-binding domain)-agonist co-crystal structure described in the accompanying paper. Progress towards discovering a dissociated GR agonist guided by human in vitro assays biased the optimization of this compound series towards partial agonists that possessed excellent selectivity against other nuclear hormone receptors. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.085
• 作为产物：
  描述：

  在 potassium phosphate 、 copper(l) iodide 、 二氧化碳 、 三氟乙酸 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 二甲基亚砜 为溶剂， 反应 36.0h， 生成
  参考文献：
  名称：

  Discovery of potent and selective nonsteroidal indazolyl amide glucocorticoid receptor agonists

  摘要：

  Modification of a phenolic lead structure based on lessons learned from increasing the potency of steroidal glucocorticoid agonists lead to the discovery of exceptionally potent, nonsteroidal, indazole GR agonists. SAR was developed to achieve good selectivity against other nuclear hormone receptors with the ultimate goal of achieving a dissociated GR agonist as measured by human in vitro assays. The specific interactions by which this class of compounds inhibits GR was elucidated by solving an X-ray co-crystal structure. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.06.089