(S)-4-methoxy-2,3,6-trimethyl-N-(1-(4-methyl-1,4-diazepan-1-yl)-1-oxo-3-phenylpropan-2-yl)benzenesulfonamide | 1314161-98-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-4-methoxy-2,3,6-trimethyl-N-(1-(4-methyl-1,4-diazepan-1-yl)-1-oxo-3-phenylpropan-2-yl)benzenesulfonamide
• 英文别名: 4-methoxy-2,3,6-trimethyl-N-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
• CAS: 1314161-98-2
• 化学式: C₂₅H₃₅N₃O₄S
• 分子量: 473.637
• InChiKey: BALQDBLVCCRDSJ-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  87.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-甲基高哌嗪 、 3,3,3-trifluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 (S)-4-methoxy-2,3,6-trimethyl-N-(1-(4-methyl-1,4-diazepan-1-yl)-1-oxo-3-phenylpropan-2-yl)benzenesulfonamide
  参考文献：
  名称：

  Identification and optimisation of novel sulfonamide, selective vasopressin V1B receptor antagonists

  摘要：

  The synthesis and preliminary structure-activity relationships (SAR) of a novel class of vasopressin V-1B receptor antagonists are described. Hit compound 5, identified via high throughput screening of the corporate collection, showed good activity in a V-1B binding assay (K-i 63 nM) but did not possess the lead-like physicochemical properties typically required in a hit compound. A 'deletion approach' on the HTS hit 5 was performed, with the focus on improvement of physicochemical properties, yielding the selective V-1B antagonist 9f (K-i 190 nM), with improved druglike characteristics. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.104