2-(3-bromocyclopent-1-ene-1-carboxamido)-3-chlorobenzamide | 952606-63-2

• 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: 2-(3-bromocyclopent-1-ene-1-carboxamido)-3-chlorobenzamide
• CAS: 952606-63-2
• 化学式: C₁₃H₁₂BrClN₂O₂
• 分子量: 343.607
• InChiKey: ASDIEOHOBNPDLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  72.19
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-(3-bromocyclopent-1-ene-1-carboxamido)-3-chlorobenzamide 、 4-苯基哌啶 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Rational design of conformationally restricted quinazolinone inhibitors of poly(ADP-ribose)polymerase

  摘要：

  A successful design of conformationally restricted novel quinazolinone derivatives linked via a cyclopentene moiety as potent poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors has been developed. One selected member of the new series, 8-chloro-2-[(3 S)-3-(4-phenylpiperidin-1-yl)cyclopent-1-en-1-yl] quinazolin-4(3H)-one (S-16d), was found to be highly potent with IC50 = 8.7 nM and good brain penetration. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.091
• 作为产物：
  描述：

  3-Bromocyclopentene-1-carbonyl chloride 、 2-氨基-3-氯苯甲酰胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-(3-bromocyclopent-1-ene-1-carboxamido)-3-chlorobenzamide
  参考文献：
  名称：

  Rational design of conformationally restricted quinazolinone inhibitors of poly(ADP-ribose)polymerase

  摘要：

  A successful design of conformationally restricted novel quinazolinone derivatives linked via a cyclopentene moiety as potent poly(ADP-ribose)polymerase-1 (PARP-1) inhibitors has been developed. One selected member of the new series, 8-chloro-2-[(3 S)-3-(4-phenylpiperidin-1-yl)cyclopent-1-en-1-yl] quinazolin-4(3H)-one (S-16d), was found to be highly potent with IC50 = 8.7 nM and good brain penetration. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.091