| 1068150-21-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1068150-21-9
• 化学式: C₁₅H₂₀N₂O₅
• 分子量: 308.334
• InChiKey: IMDJGFNGFVIOGQ-VIFPVBQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.52
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  77.84
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 一水合肼 作用下， 生成 C₁₃H₁₆N₄O₃
  参考文献：
  名称：

  10-Hydroxy-7,8-dihydropyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-diones: Potent, orally bioavailable HIV-1 integrase strand-transfer inhibitors with activity against integrase mutants

  摘要：

  A series of 10-hydroxy-7,8-dihydropyrazino[1',2':1,5]pyrrolo[ 2,3-d]pyridazine-1,9(2H,6H)-diones was synthesized and tested for their inhibition of HIV-1 replication in cell culture. Structure-activity studies indicated that high antiviral potency against wild-type virus as well as viruses containing integrase mutations that confer resistance to three different structural classes of integrase inhibitors could be achieved by incorporation of small aliphatic groups at certain positions on the core template. An optimal compound from this study, 16, inhibits integrase strand-transfer activity with an IC50 value of <= 10 nM, inhibits HIV-1 replication in cell culture with an IC95 value of 35 nM in the presence of 50% normal human serum, and displays modest pharmacokinetic properties in rats (iv t(1/2) = 5.3 h, F = 17%). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.037
• 作为产物：
  描述：

  在 sodium periodate 、 四氧化锇 作用下， 以 四氢呋喃 、 水 为溶剂， 生成
  参考文献：
  名称：

  10-Hydroxy-7,8-dihydropyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-diones: Potent, orally bioavailable HIV-1 integrase strand-transfer inhibitors with activity against integrase mutants

  摘要：

  A series of 10-hydroxy-7,8-dihydropyrazino[1',2':1,5]pyrrolo[ 2,3-d]pyridazine-1,9(2H,6H)-diones was synthesized and tested for their inhibition of HIV-1 replication in cell culture. Structure-activity studies indicated that high antiviral potency against wild-type virus as well as viruses containing integrase mutations that confer resistance to three different structural classes of integrase inhibitors could be achieved by incorporation of small aliphatic groups at certain positions on the core template. An optimal compound from this study, 16, inhibits integrase strand-transfer activity with an IC50 value of <= 10 nM, inhibits HIV-1 replication in cell culture with an IC95 value of 35 nM in the presence of 50% normal human serum, and displays modest pharmacokinetic properties in rats (iv t(1/2) = 5.3 h, F = 17%). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.037