2-bromo-12'-hydroxy-5'α-isobutyl-2'-isopropyl-1-methyl-(10α)-9,10-dihydro-ergotamane-18,3',6'-trione | 120364-11-6

• 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: 2-bromo-12'-hydroxy-5'α-isobutyl-2'-isopropyl-1-methyl-(10α)-9,10-dihydro-ergotamane-18,3',6'-trione
• 英文别名: 2-Brom-12'-hydroxy-5'α-isobutyl-2'-isopropyl-1-methyl-(10α)-9,10-dihydro-ergotaman-18,3',6'-trion；(6aR,9R,10aR)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• CAS: 120364-11-6
• 化学式: C₃₃H₄₄BrN₅O₅
• 分子量: 670.647
• InChiKey: KFZNNMTTZLQAQS-LZTBLXCMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  44
• 可旋转键数：
  5
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• NOVEL SUBSTITUTED INDOLO 4,3 FG QUINOLINES USEFUL FOR TREATING MIGRAINE
  申请人：MAP Pharmaceuticals, Inc.

  公开号：US20140194435A1

  公开（公告）日：2014-07-10

  Provided herein are novel ergoline derivatives and pharmaceutical compositions thereof. In other embodiments, 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 5-HT 1B 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 5-HT 2B receptor using the compounds and compositions disclosed herein. In still other embodiments, provided herein are methods of regulating serotonin transport using the compounds and compositions disclosed herein.