N-(cyclopropylmethyl)-2-(6-(3-(diethylamino)propoxy)-4-oxo-2-phenylquinazolin-3(4H)-yl)acetamide | 1247950-16-8

• 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: N-(cyclopropylmethyl)-2-(6-(3-(diethylamino)propoxy)-4-oxo-2-phenylquinazolin-3(4H)-yl)acetamide
• 英文别名: N-(cyclopropylmethyl)-2-[6-[3-(diethylamino)propoxy]-4-oxo-2-phenylquinazolin-3-yl]acetamide
• CAS: 1247950-16-8
• 化学式: C₂₇H₃₄N₄O₃
• 分子量: 462.592
• InChiKey: UZEYHMNGZATXAP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  34
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  74.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  、 二乙胺 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 N-(cyclopropylmethyl)-2-(6-(3-(diethylamino)propoxy)-4-oxo-2-phenylquinazolin-3(4H)-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

文献信息

• Identification and optimization of novel 2-(4-oxo-2-aryl-quinazolin-3(4H)-yl)acetamide vasopressin V3 (V1b) receptor antagonists
  作者：Jeffrey J. Letourneau、Christopher M. Riviello、Hong Li、Andrew G. Cole、Koc-Kan Ho、Heather A. Zanetakos、Hema Desai、Jiuqiao Zhao、Douglas S. Auld、Susan E. Napier、Fiona J. Thomson、Katharine A. Goan、J. Richard Morphy、Michael H.J. Ohlmeyer、Maria L. Webb

  DOI：10.1016/j.bmcl.2010.07.118

  日期：2010.9

  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.