3-[7-(2,4-Dimethylpiperazin-1-yl)-2-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-3-hydroxy-4-oxo-pyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazinan-2-one | 1251462-42-6

• 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: 3-[7-(2,4-Dimethylpiperazin-1-yl)-2-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-3-hydroxy-4-oxo-pyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazinan-2-one
• 英文别名: 3-[7-(2,4-dimethylpiperazin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazinan-2-one
• CAS: 1251462-42-6
• 化学式: C₂₈H₂₉FN₆O₄S
• 分子量: 564.64
• InChiKey: OCXNURLGADLXON-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  40
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  130
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 反应 3.0h， 生成 3-[7-(2,4-Dimethylpiperazin-1-yl)-2-[5-[(4-fluorophenyl)methyl]thiazol-2-yl]-3-hydroxy-4-oxo-pyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazinan-2-one
  参考文献：
  名称：

  Discovery of potent HIV integrase inhibitors active against raltegravir resistant viruses

  摘要：

  A series of novel HIV integrase inhibitors active against rategravir resistant strains are reported. Initial SAR studies revealed that activities against wild-type virus were successfully maintained at single digit nanomolar level with a wide range of substitutions. However, inclusion of nitrogen-based cyclic substitutions was crucial for achieving potency against mutant viruses. Several compounds with excellent activities against wild-type virus as well as against the viruses with the mutations Q148H/G140S or N155H/E92Q were reported. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.041

文献信息

• Discovery of potent HIV integrase inhibitors active against raltegravir resistant viruses
  作者：Giang Le、Nick Vandegraaff、David I. Rhodes、Eric D. Jones、Jonathan A.V. Coates、Long Lu、Xinming Li、Changjiang Yu、Xiao Feng、John J. Deadman

  DOI：10.1016/j.bmcl.2010.07.041

  日期：2010.9

  A series of novel HIV integrase inhibitors active against rategravir resistant strains are reported. Initial SAR studies revealed that activities against wild-type virus were successfully maintained at single digit nanomolar level with a wide range of substitutions. However, inclusion of nitrogen-based cyclic substitutions was crucial for achieving potency against mutant viruses. Several compounds with excellent activities against wild-type virus as well as against the viruses with the mutations Q148H/G140S or N155H/E92Q were reported. (C) 2010 Elsevier Ltd. All rights reserved.