tert-butyl (R)-(1-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-2-yl)carbamate | 1215003-25-0

• 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: tert-butyl (R)-(1-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-2-yl)carbamate
• CAS: 1215003-25-0
• 化学式: C₁₆H₂₇N₅O₂
• 分子量: 321.423
• InChiKey: SBBZLJCEVQVFHJ-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  70.59
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-(1-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-2-yl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 (2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-amine
  参考文献：
  名称：

  Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist

  摘要：

  Despite the extensive literature describing the role of the ATP-gated P2X(3) receptors in a variety of physiological processes the potential of antagonists as therapeutic agents has been limited by the lack of drug-like selective molecules. In this paper we report the discovery and optimization of RO-85, a novel drug-like, potent and selective P2X(3) antagonist. High-throughput screening of the Roche compound collection identified a small hit series of heterocyclic amides from a large parallel synthesis library. Rapid optimization, facilitated by high-throughput synthesis, focusing on increasing potency and improving drug-likeness resulted in the discovery of RO-85. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.044
• 作为产物：
  描述：

  1-(2-嘧啶基)哌嗪 、 (R)-2-(叔丁氧羰基氨基)丙醛 在 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 生成 tert-butyl (R)-(1-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-2-yl)carbamate
  参考文献：
  名称：

  Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist

  摘要：

  Despite the extensive literature describing the role of the ATP-gated P2X(3) receptors in a variety of physiological processes the potential of antagonists as therapeutic agents has been limited by the lack of drug-like selective molecules. In this paper we report the discovery and optimization of RO-85, a novel drug-like, potent and selective P2X(3) antagonist. High-throughput screening of the Roche compound collection identified a small hit series of heterocyclic amides from a large parallel synthesis library. Rapid optimization, facilitated by high-throughput synthesis, focusing on increasing potency and improving drug-likeness resulted in the discovery of RO-85. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.044

文献信息

• Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist
  作者：Christine E. Brotherton-Pleiss、Michael P. Dillon、Anthony P.D.W. Ford、Joel R. Gever、David S. Carter、Shelley K. Gleason、Clara J. Lin、Amy G. Moore、Anthony W. Thompson、Marzia Villa、Yansheng Zhai

  DOI：10.1016/j.bmcl.2009.12.044

  日期：2010.2

  Despite the extensive literature describing the role of the ATP-gated P2X(3) receptors in a variety of physiological processes the potential of antagonists as therapeutic agents has been limited by the lack of drug-like selective molecules. In this paper we report the discovery and optimization of RO-85, a novel drug-like, potent and selective P2X(3) antagonist. High-throughput screening of the Roche compound collection identified a small hit series of heterocyclic amides from a large parallel synthesis library. Rapid optimization, facilitated by high-throughput synthesis, focusing on increasing potency and improving drug-likeness resulted in the discovery of RO-85. (C) 2009 Elsevier Ltd. All rights reserved.