| 1428649-13-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 生物素及其衍生物
• CAS: 1428649-13-1
• 化学式: C₅₈H₆₉BrN₈O₁₁S₂
• 分子量: 1198.27
• InChiKey: UVPNCBCHQJQIKK-LCRARLMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.95
• 重原子数：
  80.0
• 可旋转键数：
  26.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  220.05
• 氢给体数：
  4.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 、 三乙胺 作用下， 以 氯仿 为溶剂， 反应 4.0h， 以10.4 mg的产率得到4-(4-{3,17-dioxo-21-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-2,7,10,13-tetraoxa-4,16-diazahenicosyl}benzoyl)benzyl 9-bromo-6-imino-4,6-dihydro-2H-spiro(benzo[e]pyrimido[1,2-c][1,3]thiazine-3,4'-piperidine)-1'-carboxylate
  参考文献：
  名称：

  Design and synthesis of biotin- or alkyne-conjugated photoaffinity probes for studying the target molecules of PD 404182

  摘要：

  To investigate the mechanism of action of the potent antiviral compound PD 404182, three novel photo-affinity probes equipped with a biotin or alkyne indicator were designed and synthesized based on previous structure-activity relationship studies. These probes retained the potent anti-HIV activity of the original pyrimidobenzothiazine derivatives. In photoaffinity labeling studies using HIV-1-infected H9 cells (H9IIIB), eight potential proteins were observed to bind PD 404182. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.016
• 作为产物：
  描述：

  4-(tert-butyldiphenylsiloxymethyl)phenyl 4-(hydroxymethyl)phenyl ketone 在 吡啶 、 pyridine hydrofluoride 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Design and synthesis of biotin- or alkyne-conjugated photoaffinity probes for studying the target molecules of PD 404182

  摘要：

  To investigate the mechanism of action of the potent antiviral compound PD 404182, three novel photo-affinity probes equipped with a biotin or alkyne indicator were designed and synthesized based on previous structure-activity relationship studies. These probes retained the potent anti-HIV activity of the original pyrimidobenzothiazine derivatives. In photoaffinity labeling studies using HIV-1-infected H9 cells (H9IIIB), eight potential proteins were observed to bind PD 404182. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.016