| 1228148-54-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• CAS: 1228148-54-6
• 化学式: C₁₁H₅N₃O₂
• 分子量: 211.18
• InChiKey: RFHXVKZGLOQVLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.54
• 重原子数：
  16.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  82.68
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 三氯氧磷 作用下， 反应 0.25h， 生成
  参考文献：
  名称：

  Identification and hit-to-lead exploration of a novel series of histamine H4 receptor inverse agonists

  摘要：

  The identification and hit-to-lead exploration of a novel, potent and selective series of histamine H(4) receptor inverse agonists is described. The initial hit, 3A (IC(50) 19 nM) was identified by means of a ligand-based virtual screening approach. Subsequent medicinal chemistry exploration yielded 18I which possessed increased potency (R-enantiomer IC(50) 1 nM) as well as enhanced microsomal stability. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.097
• 作为产物：
  描述：

  C₁₂H₁₀N₂O₃ 、 原甲酸三乙酯 在 氨 作用下， 以 甲醇 为溶剂， 反应 0.34h， 生成
  参考文献：
  名称：

  Identification and hit-to-lead exploration of a novel series of histamine H4 receptor inverse agonists

  摘要：

  The identification and hit-to-lead exploration of a novel, potent and selective series of histamine H(4) receptor inverse agonists is described. The initial hit, 3A (IC(50) 19 nM) was identified by means of a ligand-based virtual screening approach. Subsequent medicinal chemistry exploration yielded 18I which possessed increased potency (R-enantiomer IC(50) 1 nM) as well as enhanced microsomal stability. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.097