[4-[[(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)amino]methyl]phenoxy]methylphosphonic acid | 1422738-76-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [4-[[(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)amino]methyl]phenoxy]methylphosphonic acid
• 英文别名: [4-[[(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)amino]methyl]phenoxy]methylphosphonic acid
• CAS: 1422738-76-8
• 化学式: C₂₂H₂₄N₅O₅P
• 分子量: 469.437
• InChiKey: ZQKKIGMCFDXGNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  128
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  5,11-dihydro-11-ethyl-5-methyl-8-nitro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 2,6-二甲基吡啶 、 盐酸 、 tin(II) chloride dihdyrate 、 三甲基溴硅烷 、 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 、 水 、 乙腈 为溶剂， 反应 26.5h， 生成 [4-[[(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)amino]methyl]phenoxy]methylphosphonic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of phosphonate analogues of nevirapine

  摘要：

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.049

文献信息

• Synthesis and biological evaluation of phosphonate analogues of nevirapine
  作者：Jay Parrish、Leah Tong、Michael Wang、Xiaowu Chen、Eric B. Lansdon、Carina Cannizzaro、Xubin Zheng、Manoj C. Desai、Lianhong Xu

  DOI：10.1016/j.bmcl.2012.12.049

  日期：2013.3

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.