5-((2-carbamoyl-4-fluorophenoxy)methyl)-2-fluorobenzoic acid | 1046817-38-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-((2-carbamoyl-4-fluorophenoxy)methyl)-2-fluorobenzoic acid
• CAS: 1046817-38-2
• 化学式: C₁₅H₁₁F₂NO₄
• 分子量: 307.253
• InChiKey: KPXGMGGEUALRNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.34
• 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：
  0.07
• 拓扑面积：
  89.62
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-((2-carbamoyl-4-fluorophenoxy)methyl)-2-fluorobenzoic acid 、 N-Boc-哌嗪 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-[5-(2-carbamoyl-4-fluoro-phenoxymethyl)-2-fluoro-benzoyl]-piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Novel alkoxybenzamide inhibitors of poly(ADP-ribose) polymerase

  摘要：

  We have previously described poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors based on a substituted benzyl-phthalazinone scaffold. As an alternative chemical template, a novel series of alkoxybenzamides were developed with restricted conformation through intramolecular hydrogen bond formation; the compounds exhibit low nM enzyme and cellular activity as PARP-1 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.025
• 作为产物：
  描述：

  methyl 5-((2-carbamoyl-4-fluorophenoxy)methyl)-2-fluorobenzoate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 5-((2-carbamoyl-4-fluorophenoxy)methyl)-2-fluorobenzoic acid
  参考文献：
  名称：

  Novel alkoxybenzamide inhibitors of poly(ADP-ribose) polymerase

  摘要：

  We have previously described poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors based on a substituted benzyl-phthalazinone scaffold. As an alternative chemical template, a novel series of alkoxybenzamides were developed with restricted conformation through intramolecular hydrogen bond formation; the compounds exhibit low nM enzyme and cellular activity as PARP-1 inhibitors. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.025