1-(6-((4-(trifluoromethoxy)phenyl)sulfonyl)-2-(trifluoromethyl)-6,11-dihydro-5H-benzo[b]pyrido[2,3-e][1,4]diazepin-7-yl)cyclobutane-1-carbaldehyde | 1375077-55-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 1-(6-((4-(trifluoromethoxy)phenyl)sulfonyl)-2-(trifluoromethyl)-6,11-dihydro-5H-benzo[b]pyrido[2,3-e][1,4]diazepin-7-yl)cyclobutane-1-carbaldehyde
• CAS: 1375077-55-6
• 化学式: C₂₅H₁₉F₆N₃O₄S
• 分子量: 571.5
• InChiKey: YCNQGUZMYIGLDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.07
• 重原子数：
  39.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  88.6
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1-[6-[4-(Trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]cyclobutane-1-carbonitrile 在 二异丁基氢化铝 作用下， 以 四氢呋喃 为溶剂， 以72%的产率得到1-(6-((4-(trifluoromethoxy)phenyl)sulfonyl)-2-(trifluoromethyl)-6,11-dihydro-5H-benzo[b]pyrido[2,3-e][1,4]diazepin-7-yl)cyclobutane-1-carbaldehyde
  参考文献：
  名称：

  The design and synthesis of potent, selective benzodiazepine sulfonamide bombesin receptor subtype 3 (BRS-3) agonists with an increased barrier of atropisomerization

  摘要：

  Bombesin receptor subtype 3 (BRS-3) is an orphan G-protein coupled receptor expressed primarily in the hypothalamus which plays a role in the onset of both diabetes and obesity. We report herein our progress made towards identifying a potent, selective bombesin receptor subtype-3 (BRS-3) agonist related to the previously described MK-7725(1) Chobanian et al. (2012) that would prevent atropisomerization through the increase of steric bulk at the C-2 position. This would thereby make clinical development of this class of compounds more cost effective by inhibiting racemization which can occur over long periods of time at room/elevated temperature. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.03.029