(S)-2-amino-N-(1-(3-(2-(cyclopropylmethylamino)-2-oxoethyl)-4-oxo-2-phenyl-3,4-dihydroquinazolin-6-yloxy)-4-methylpentan-2-yl)acetamide | 1247950-04-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: (S)-2-amino-N-(1-(3-(2-(cyclopropylmethylamino)-2-oxoethyl)-4-oxo-2-phenyl-3,4-dihydroquinazolin-6-yloxy)-4-methylpentan-2-yl)acetamide
• 英文别名: 2-amino-N-[(2S)-1-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-oxo-2-phenylquinazolin-6-yl]oxy-4-methylpentan-2-yl]acetamide
• CAS: 1247950-04-4
• 化学式: C₂₈H₃₅N₅O₄
• 分子量: 505.617
• InChiKey: LRQPSQBNOPSIOR-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  126
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (S)-2-amino-N-(1-(3-(2-(cyclopropylmethylamino)-2-oxoethyl)-4-oxo-2-phenyl-3,4-dihydroquinazolin-6-yloxy)-4-methylpentan-2-yl)acetamide
  参考文献：
  名称：

  Identification and optimization of novel 2-(4-oxo-2-aryl-quinazolin-3(4H)-yl)acetamide vasopressin V3 (V1b) receptor antagonists

  摘要：

  The discovery, synthesis, and preliminary structure-activity relationship (SAR) of a novel class of vasopressin V3 (V1b) receptor antagonists is described. Compound 1, identified by high throughput screening of a diverse, three million-member compound collection, prepared using ECLiPS (TM) technology, had good activity in a V3 binding assay (IC(50) = 0.20 mu M), but less than desirable physicochemical properties. Optimization of compound 1 yielded potent analogs 19 (IC(50) = 0.31 mu M) and 24 (IC(50) = 0.12 mu M) with improved drug-like characteristics. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.118