(2S)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-amine | 1057973-39-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (2S)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-amine
• CAS: 1057973-39-3
• 化学式: C₁₄H₂₃N₃
• 分子量: 233.357
• InChiKey: NLKVBHBSBRPHAA-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  32.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2S)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-amine 、 4-氯-7-甲基噻吩并[3,2-D]嘧啶 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 生成 7-methyl-N-[(2S)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
  参考文献：
  名称：

  Discovery of potent LPA2 (EDG4) antagonists as potential anticancer agents

  摘要：

  The LPA(2) protein is overexpressed in many tumor cells. We report the optimization of a series of LPA(2) antagonists using calcium mobilization assay (aequorin assay) that led to the discovery of the first reported inhibitors selective for LPA(2). Key compounds were evaluated in vitro for inhibition of LPA(2) mediated Erk activation and proliferation of HCT-116 cells. These compounds could be used to evaluate the benefits of LPA(2) inhibition both in vitro and in vivo. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.12.024
• 作为产物：
  描述：

  tert-butyl (S)-(1-(4-(o-tolyl)piperazin-1-yl)propan-2-yl)carbamate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 以72%的产率得到(2S)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-2-amine
  参考文献：
  名称：

  Discovery of potent LPA2 (EDG4) antagonists as potential anticancer agents

  摘要：

  The LPA(2) protein is overexpressed in many tumor cells. We report the optimization of a series of LPA(2) antagonists using calcium mobilization assay (aequorin assay) that led to the discovery of the first reported inhibitors selective for LPA(2). Key compounds were evaluated in vitro for inhibition of LPA(2) mediated Erk activation and proliferation of HCT-116 cells. These compounds could be used to evaluate the benefits of LPA(2) inhibition both in vitro and in vivo. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.12.024

文献信息

• Discovery of potent LPA2 (EDG4) antagonists as potential anticancer agents
  作者：Hilary P. Beck、Todd Kohn、Steven Rubenstein、Christine Hedberg、Ralf Schwandner、Kerstin Hasslinger、Kang Dai、Cong Li、Lingming Liang、Holger Wesche、Brendon Frank、Songhzu An、Dineli Wickramasinghe、Juan Jaen、Julio Medina、Randall Hungate、Wang Shen

  DOI：10.1016/j.bmcl.2007.12.024

  日期：2008.2

  The LPA(2) protein is overexpressed in many tumor cells. We report the optimization of a series of LPA(2) antagonists using calcium mobilization assay (aequorin assay) that led to the discovery of the first reported inhibitors selective for LPA(2). Key compounds were evaluated in vitro for inhibition of LPA(2) mediated Erk activation and proliferation of HCT-116 cells. These compounds could be used to evaluate the benefits of LPA(2) inhibition both in vitro and in vivo. (C) 2007 Elsevier Ltd. All rights reserved.