No. 36

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: No. 36
• 英文别名: 5-(4-chlorobenzyl)-6-(4-phenylpiperidin-1-yl)pyrimidine-2,4(1H,3H)-dione；5-[(4-chlorophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-1H-pyrimidine-2,4-dione
• 化学式: C₂₂H₂₂ClN₃O₂
• 分子量: 395.889
• InChiKey: AABLNHSZFIPOBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  61.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-苯基哌啶 、 6-chloro-5-(4-chlorobenzyl)-1H-pyrimidine-2,4-dione 以 乙二醇甲醚 为溶剂， 反应 48.0h， 生成 No. 36
  参考文献：
  名称：

  Discovery and optimization of novel, non-steroidal glucocorticoid receptor modulators

  摘要：

  A virtual screening approach comprising a 3-D similarity search based on known GR modulators was used to identify a novel series of non-steroidal glucocorticoid receptor (GR) antagonists. Optimization of the initial hit to provide potent compounds which exhibit good selectivity against other steroidal nuclear hormone receptors is described. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.036

文献信息

• MODIFIED PYRIMIDINE GLUCOCORTICOID RECEPTOR MODULATORS
  申请人：Clark Robin D.

  公开号：US20090275600A1

  公开（公告）日：2009-11-05

  The present invention provides a novel class of modified pyrimidine compounds and compositions and methods of using the compounds as glucocorticoid receptor modulators.

  本发明提供了一种新型的改性嘧啶化合物类、组成物和使用该化合物作为糖皮质激素受体调节剂的方法。
• US7576076B2
  申请人：——

  公开号：US7576076B2

  公开（公告）日：2009-08-18
• US8173664B2
  申请人：——

  公开号：US8173664B2

  公开（公告）日：2012-05-08
• Discovery and optimization of novel, non-steroidal glucocorticoid receptor modulators
  作者：Nicholas C. Ray、Robin D. Clark、David E. Clark、Karen Williams、H.G. Hickin、Peter H. Crackett、Hazel J. Dyke、Peter M. Lockey、Melanie Wong、René Devos、Anne White、Joseph K. Belanoff

  DOI：10.1016/j.bmcl.2007.06.036

  日期：2007.9

  A virtual screening approach comprising a 3-D similarity search based on known GR modulators was used to identify a novel series of non-steroidal glucocorticoid receptor (GR) antagonists. Optimization of the initial hit to provide potent compounds which exhibit good selectivity against other steroidal nuclear hormone receptors is described. (C) 2007 Elsevier Ltd. All rights reserved.