(2-Amino-4-methylphenyl)-(oxan-4-yl)methanone | 916508-97-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2-Amino-4-methylphenyl)-(oxan-4-yl)methanone
• CAS: 916508-97-9
• 化学式: C₁₃H₁₇NO₂
• 分子量: 219.283
• InChiKey: NKNJRALSHFATDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2-Amino-4-methylphenyl)-(oxan-4-yl)methanone 、 三光气 、 甲基肼 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.83h， 生成
  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
• 作为产物：
  描述：

  4-氰基四氢吡喃 、 3-甲基苯胺 在 三氯化硼 、 三氯化铝 、 盐酸 作用下， 以 甲苯 、 xylene 为溶剂， 反应 2.5h， 以31%的产率得到(2-Amino-4-methylphenyl)-(oxan-4-yl)methanone
  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

• [EN] BENZOTRIAZEPINONE DERIVATIVES<br/>[FR] DERIVES DE BENZOTRIAZEPINONE
  申请人：JAMES BLACK FOUNDATION

  公开号：WO2006129120A9

  公开（公告）日：2007-03-22

  [EN] The present invention is concerned with benzotriazepinone derivatives, their intermediates, uses thereof and processes for their production. In particular, the present invention relates to parathyroid hormone (PTH) and parathyroid hormone related protein (PTHrp) receptor ligands, (PTH-l or PTH/PTHrp receptor ligands). The invention also relates to methods of preparing such ligands and to compounds which are useful as intermediates in such methods.
  [FR] La présente invention concerne des dérivés de benzotriazépinone, leurs produits intermédiaires, leurs utilisations et des procédés pour leur production. Plus particulièrement, la présente invention concerne des ligands des récepteurs de l'hormone parathyroïdienne (PTH) et de la protéine apparentée à l'hormone parathyroïdienne (PTHrp) (ligands des récepteurs PTH-1 ou des récepteurs de la PTH/PTHrp). L'invention concerne également des procédés de préparation de ces ligands ainsi que des composés utiles comme produits intermédiaires dans ces procédés.
• 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.