3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl]methyl]-1-hydroxy-1-propan-2-ylurea | 1217888-78-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl]methyl]-1-hydroxy-1-propan-2-ylurea
• CAS: 1217888-78-2
• 化学式: C₁₈H₁₈ClF₂N₇O₂
• 分子量: 437.836
• InChiKey: QDKYDKRLCGLXOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  ({5-[5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl}methyl)amine 、 N,N'-二琥珀酰亚胺基碳酸酯 、 N-异丙基羟胺 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 生成 3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl]methyl]-1-hydroxy-1-propan-2-ylurea
  参考文献：
  名称：

  Novel small molecule bradykinin B1 receptor antagonists. Part 3: Hydroxyurea derivatives

  摘要：

  Hydroxy urea moieties are introduced as a new class of bradykinin B-1 receptor antagonists. First, the SAR of the lead compound was systematically explored. Subsequent optimization resulted in the identification of several biaryl-based hydroxyurea bradykinin B-1 receptor antagonists with low-nanomolar activity and very high oral bioavailability in the rat. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.121

文献信息

• Novel small molecule bradykinin B1 receptor antagonists. Part 3: Hydroxyurea derivatives
  作者：Karsten Schnatbaum、Marco Schaudt、Roland Stragies、Jochen R. Pfeifer、Christoph Gibson、Elsa Locardi、Dirk Scharn、Uwe Richter、Holger Kalkhof、Klaus Dinkel、Gunther Zischinsky

  DOI：10.1016/j.bmcl.2009.11.121

  日期：2010.2

  Hydroxy urea moieties are introduced as a new class of bradykinin B-1 receptor antagonists. First, the SAR of the lead compound was systematically explored. Subsequent optimization resulted in the identification of several biaryl-based hydroxyurea bradykinin B-1 receptor antagonists with low-nanomolar activity and very high oral bioavailability in the rat. (C) 2009 Elsevier Ltd. All rights reserved.