(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[1-(methylamino)isoquinolin-5-yl]oxypropan-1-one | 1190841-42-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[1-(methylamino)isoquinolin-5-yl]oxypropan-1-one
• CAS: 1190841-42-9
• 化学式: C₂₅H₂₈N₄O₃
• 分子量: 432.522
• InChiKey: BLPQMGAJZGMMOM-MSOLQXFVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  74.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (2S)-1-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-2-(1-chloro-isoquinolin-5-yloxy)-propan-1-one 、 甲胺 在 三乙胺 、 cesium fluoride 作用下， 以 二甲基亚砜 为溶剂， 生成 (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[1-(methylamino)isoquinolin-5-yl]oxypropan-1-one
  参考文献：
  名称：

  Design and optimisation of potent gp120-CD4 inhibitors

  摘要：

  The synthesis and structure-activity relationship of a series of novel gp120-CD4 inhibitors are described. Pharmacokinetic studies and antiviral spectrum assessment of lead compounds led to the identification of compound 36, a potent gp120-CD4 inhibitor which exhibited antiviral potency across a spectrum of 25 clade B isolates. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.102

文献信息

• Design and optimisation of potent gp120-CD4 inhibitors
  作者：Thien-Duc Tran、Fiona M. Adam、Frederick Calo、David R. Fenwick、Juin Fok-Seang、Iain Gardner、Duncan A. Hay、Manos Perros、Jaiessh Rawal、Donald S. Middleton、Tanya Parkinson、Christopher Pickford、Michelle Platts、Amy Randall、Peter T. Stephenson、Hannah Vuong、David H. Williams

  DOI：10.1016/j.bmcl.2009.06.102

  日期：2009.9

  The synthesis and structure-activity relationship of a series of novel gp120-CD4 inhibitors are described. Pharmacokinetic studies and antiviral spectrum assessment of lead compounds led to the identification of compound 36, a potent gp120-CD4 inhibitor which exhibited antiviral potency across a spectrum of 25 clade B isolates. (C) 2009 Elsevier Ltd. All rights reserved.