N-(3-(cyclohexylamino)propyl)-3-(2-methylpiperidin-1-yl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide | 1349111-85-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: N-(3-(cyclohexylamino)propyl)-3-(2-methylpiperidin-1-yl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
• CAS: 1349111-85-8
• 化学式: C₂₄H₃₅N₅O₃
• 分子量: 441.574
• InChiKey: KLYAHAJLWWDVAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.24
• 重原子数：
  32.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  99.23
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  、 N-(3-氨丙基)环己胺 以 二氯甲烷 为溶剂， 生成 N-(3-(cyclohexylamino)propyl)-3-(2-methylpiperidin-1-yl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
  参考文献：
  名称：

  Quinazolindione derivatives as potent 5-HT3A receptor antagonists

  摘要：

  5-HT3A receptor antagonists have been used mainly for the treatment of nausea and vomiting. These days, the antagonists are of special interest due to their therapeutic potential to treat other diseases such as depression, psychotic disorder, drug abuse, and irritable bowel syndrome. To discover novel 5-HT3A receptor antagonists, we screened our in-house small molecule library, resulting in identifying the quinazolindione derivatives as potent 5-HT3A receptor antagonists. For the purpose of structure-activity relationship study, 24 quinazolindione analogues were biologically evaluated against 5-HT3A receptor. Among those, KKHT10612 shows the best antagonistic effect against 5-HT3A receptor with an IC50 value of 0.8 mu M which is comparable with that of the reference compound, MDL72222, and selectivity over T-type calcium channel as well. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.04.029