8'-hydroxy-(2-trifluoromethyl)dihydroergotamine | 1615198-10-1

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 麦角林及其衍生物
• 英文名称: 8'-hydroxy-(2-trifluoromethyl)dihydroergotamine
• 英文别名: (6aR,9R,10aR)-N-[(1S,2S,4R,7S,10R)-7-benzyl-2,10-dihydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• CAS: 1615198-10-1
• 化学式: C₃₄H₃₆F₃N₅O₆
• 分子量: 667.685
• InChiKey: JPRCMLJDJJYXLQ-KPCMLAMMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  48
• 可旋转键数：
  4
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  138
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  (2-trifluoromethyl)dihydroergotamine mesylate 在 葡萄糖 、 甘油 作用下， 以 甲醇 、 aq. phosphate buffer 为溶剂， 以12%的产率得到8'-hydroxy-(2-trifluoromethyl)dihydroergotamine
  参考文献：
  名称：

  US2014/179707

  摘要：

  公开号：

文献信息

• NOVEL ERGOLINE DERIVATIVES AND USES THEREOF
  申请人：MAP PHARMACEUTICALS, INC.

  公开号：US20140179707A1

  公开（公告）日：2014-06-26

  Provided herein are 8′-Hydroxy-2-CF3-dihydroergotamine (8′OH-2-CF3-DHE) compounds, compositions, and dosage forms containing such compositions. Also provided herein are methods of treatment, prevention, or amelioration of a variety of medical disorders such as, for example, migraine using the compounds and compositions disclosed herein. In still other embodiments, provided herein are methods of agonizing receptors such as, for example, the 5-HT 1D and/or the 5-HT 1B receptor, without agonizing the 5-HT 2B receptor using the compounds and compositions disclosed herein. In still other embodiments, provided herein are methods of antagonizing or inhibiting activity at receptors such as, for example, the adrenergic alpha 2A and/or the alpha 2B receptors using the compounds and compositions disclosed herein.