Trifluoro-methanesulfonic acid 3-(2-morpholin-4-yl-4-oxo-4H-chromen-8-yl)-phenyl ester | 912844-81-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: Trifluoro-methanesulfonic acid 3-(2-morpholin-4-yl-4-oxo-4H-chromen-8-yl)-phenyl ester
• 英文别名: [3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl] trifluoromethanesulfonate
• CAS: 912844-81-6
• 化学式: C₂₀H₁₆F₃NO₆S
• 分子量: 455.411
• InChiKey: KIIRZARHCLWHDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  90.5
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Trifluoro-methanesulfonic acid 3-(2-morpholin-4-yl-4-oxo-4H-chromen-8-yl)-phenyl ester 、 4-氨甲基苯硼酸 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 生成 8-(4''-(aminomethyl)biphenyl-3-yl)-2-morpholino-4H-chromen-4-one
  参考文献：
  名称：

  8-Biarylchromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK)

  摘要：

  The synthesis and biological evaluation of libraries of 8-biarylchromen-4-ones enabled the elucidation of structure-activity relationships for inhibition of the DNA-dependent protein kinase (DNA-PK), with 8-(3- (thiophen-2-yl) phenyl) chromen-4-one and 8-(3-(thiophen-3-yl)phenyl) chromen-4-one being especially potent inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.066
• 作为产物：
  描述：

  8-(3-Hydroxyphenyl)-2-morpholin-4-ylchromen-4-one 、 N-苯基双(三氟甲烷磺酰)亚胺 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以77%的产率得到Trifluoro-methanesulfonic acid 3-(2-morpholin-4-yl-4-oxo-4H-chromen-8-yl)-phenyl ester
  参考文献：
  名称：

  8-Biarylchromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK)

  摘要：

  The synthesis and biological evaluation of libraries of 8-biarylchromen-4-ones enabled the elucidation of structure-activity relationships for inhibition of the DNA-dependent protein kinase (DNA-PK), with 8-(3- (thiophen-2-yl) phenyl) chromen-4-one and 8-(3-(thiophen-3-yl)phenyl) chromen-4-one being especially potent inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.066

文献信息

• DNA-PK inhibitors
  申请人：Smith Cameron Murray Graeme

  公开号：US20060264623A1

  公开（公告）日：2006-11-23

  Compounds of formula l: wherein A, B and D are respectively selected from the group consisting of: (i) CH, NH, C; (ii) CH, N, N;and (iii) CH, O, C; are disclosed for use in inhibiting DNA-PK.

  本发明公开了化学式为l的化合物，其中A、B和D分别选自以下组中的一组：(i) CH、NH、C；(ii) CH、N、N；以及(iii) CH、O、C；用于抑制DNA-PK。
• DNA-PK INHIBITORS
  申请人：Kudos Pharmaceuticals Ltd

  公开号：EP1869040A1

  公开（公告）日：2007-12-26
• [EN] DNA-PK INHIBITORS<br/>[FR] INHIBITEURS D'ADN-PK
  申请人：KUDOS PHARM LTD

  公开号：WO2006109084A1

  公开（公告）日：2006-10-19

  [EN] Compounds of formula (I) wherein A, B and D are respectively selected from the group consisting of : (i) CH, NH, C; (ii) CH, N, N;and (iii)CH, O, C; are disclosed for use in inhibiting DNA-PK.
  [FR] Composés de formule (I) dans laquelle A, B et D sont respectivement choisis parmi le groupe composé de : (i) CH, NH, C; (ii) CH, N, N ; et (iii)CH, O, C. Les composés sont décrits pour une utilisation dans l'inhibition de l'ADN-PK.
• 8-Biarylchromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK)
  作者：Marine Desage-El Murr、Celine Cano、Bernard T. Golding、Ian R. Hardcastle、Marc Hummersome、Mark Frigerio、Nicola J. Curtin、Keith Menear、Caroline Richardson、Graeme C.M. Smith、Roger J. Griffin

  DOI：10.1016/j.bmcl.2008.07.066

  日期：2008.9

  The synthesis and biological evaluation of libraries of 8-biarylchromen-4-ones enabled the elucidation of structure-activity relationships for inhibition of the DNA-dependent protein kinase (DNA-PK), with 8-(3- (thiophen-2-yl) phenyl) chromen-4-one and 8-(3-(thiophen-3-yl)phenyl) chromen-4-one being especially potent inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.