9,10,10-trioxo-9,10-dihydro-10λ⁶-thioxanthene-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide | 958873-16-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• 英文名称: 9,10,10-trioxo-9,10-dihydro-10λ⁶-thioxanthene-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
• 英文别名: N-(1,3-benzodioxol-5-ylmethyl)-9,10,10-trioxothioxanthene-3-carboxamide
• CAS: 958873-16-0
• 化学式: C₂₂H₁₅NO₆S
• 分子量: 421.43
• InChiKey: OFLBNKAHNXWWCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3,4-亚甲二氧基苄胺 、 9-氧-9H-硫代呫吨-3-羧酸10,10-二氧化物 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 9,10,10-trioxo-9,10-dihydro-10λ⁶-thioxanthene-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
  参考文献：
  名称：

  Synthesis and screening of 3-substituted thioxanthen-9-one-10,10-dioxides

  摘要：

  This manuscript describes methods appropriate for the parallel synthesis of libraries based on the tricyclic thioxanthen-9one-10,10-dioxide scaffold. The novel compounds were synthesized from previously reported 3-chlorothioxanthen-9-one-10,10-dioxide and commercially available 3-carboxylic acid thioxanthen-9-oiie-10,10-dioxide. The library members were screened for activity in a fluorescence polarization assay for inhibitors of BRCT domains of breast cancer gene I and in cell-based secreted alkaline phosphatase reported replicon system for activity against hepatitis C virus. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.103

文献信息

• Synthesis and screening of 3-substituted thioxanthen-9-one-10,10-dioxides
  作者：Pedro M.J. Lory、Maria E. Estrella-Jimenez、Matthew J. Shashack、Ganesh L. Lokesh、Amarnath Natarajan、Scott R. Gilbertson

  DOI：10.1016/j.bmcl.2007.07.103

  日期：2007.11

  This manuscript describes methods appropriate for the parallel synthesis of libraries based on the tricyclic thioxanthen-9one-10,10-dioxide scaffold. The novel compounds were synthesized from previously reported 3-chlorothioxanthen-9-one-10,10-dioxide and commercially available 3-carboxylic acid thioxanthen-9-oiie-10,10-dioxide. The library members were screened for activity in a fluorescence polarization assay for inhibitors of BRCT domains of breast cancer gene I and in cell-based secreted alkaline phosphatase reported replicon system for activity against hepatitis C virus. (c) 2007 Elsevier Ltd. All rights reserved.