7-benzyloxy-5-cyclohexyl-3,8-dimethyl-1-(4-(2-(1H-imidazol-2-yl)ethylamino)phenyl)-1H-1,3,4-benzotriazepin-2(3H)-one | 956350-41-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 7-benzyloxy-5-cyclohexyl-3,8-dimethyl-1-(4-(2-(1H-imidazol-2-yl)ethylamino)phenyl)-1H-1,3,4-benzotriazepin-2(3H)-one
• 英文别名: 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-7-phenylmethoxy-1,3,4-benzotriazepin-2-one
• CAS: 956350-41-7
• 化学式: C₃₄H₃₈N₆O₂
• 分子量: 562.715
• InChiKey: GOMKIQDFMMZDAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  85.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  C₅₃H₅₂N₆O₂ 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以53%的产率得到7-benzyloxy-5-cyclohexyl-3,8-dimethyl-1-(4-(2-(1H-imidazol-2-yl)ethylamino)phenyl)-1H-1,3,4-benzotriazepin-2(3H)-one
  参考文献：
  名称：

  Discovery and Characterization of Novel, Potent, Non-Peptide Parathyroid Hormone-1 Receptor Antagonists

  摘要：

  A 1,3,4-benzotriazepine was identified as a suitable lead in our effort toward obtaining a non-peptide parathyroid hormone-1 receptor (PTHIR) antagonist. A process of optimization afforded derivatives displaying nanomolar PTHIR affinity, a representative example of which behaved as a PTHIR antagonist in cell-based cyclic adenosine monophosphate (cAMP) assays, with selectivity over PTH2 receptors.

  DOI：

  10.1021/jm0707626

文献信息

• Discovery and Characterization of Novel, Potent, Non-Peptide Parathyroid Hormone-1 Receptor Antagonists
  作者：Iain M. McDonald、Carol Austin、Ildiko M. Buck、David J. Dunstone、John Gaffen、Eric Griffin、Elaine A. Harper、Robert A. D. Hull、S. Barret Kalindjian、Ian D. Linney、Caroline M. R. Low、Dipa Patel、Michael J. Pether、Michelle Raynor、Sonia P. Roberts、Mark E. Shaxted、John Spencer、Katherine I. M. Steel、David A. Sykes、Paul T. Wright、Wei Xun

  DOI：10.1021/jm0707626

  日期：2007.10.1

  A 1,3,4-benzotriazepine was identified as a suitable lead in our effort toward obtaining a non-peptide parathyroid hormone-1 receptor (PTHIR) antagonist. A process of optimization afforded derivatives displaying nanomolar PTHIR affinity, a representative example of which behaved as a PTHIR antagonist in cell-based cyclic adenosine monophosphate (cAMP) assays, with selectivity over PTH2 receptors.