3-[(2Z)-3-aminobut-2-enoyl]-6-bromo-2-(4-methanesulfonylbenzyl)-4-phenyl-2H-isoquinolin-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-[(2Z)-3-aminobut-2-enoyl]-6-bromo-2-(4-methanesulfonylbenzyl)-4-phenyl-2H-isoquinolin-1-one
• 英文别名: 3-[(Z)-3-aminobut-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one
• 化学式: C₂₇H₂₃BrN₂O₄S
• 分子量: 551.461
• InChiKey: RXLLJFDBOVRCAP-VKAVYKQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-acetyl-6-bromo-2-(4-methanesulfonylbenzyl)-4-phenyl-2H-isoquinolin-1-one 在 copper(ll) bromide 作用下， 以 DMF (N,N-dimethyl-formamide) 、 乙酸乙酯 为溶剂， 反应 36.0h， 生成 3-[(2Z)-3-aminobut-2-enoyl]-6-bromo-2-(4-methanesulfonylbenzyl)-4-phenyl-2H-isoquinolin-1-one
  参考文献：
  名称：

  JNK INHIBITOR

  摘要：

  一种含有异喹啉酮骨架或其盐的JNK抑制剂，例如由以下公式表示的化合物： 其中环A和环B分别是可选择取代的苯环，X是-O-，-N=，-NR3-或-CHR3-，R2是酰基，可选择酯化或硫酯化的羧基，可选择取代的氨基甲酰基或可选择取代的氨基等，虚线表示单键或双键，R1是氢原子，可选择取代的碳氢基团，可选择取代的杂环基团等。

  公开号：

  EP1484320A1

文献信息

• Jnk inhibitor
  申请人：Itoh Fumio

  公开号：US20050148624A1

  公开（公告）日：2005-07-07

  A JNK inhibitor containing a compound having an isoquinolinone skeleton or a salt thereof, such as a compound represented by the formula wherein ring A and ring B are each an optionally substituted benzene ring, X is —O—, —N═, —NR 3 — or —CHR 3 —, R 2 is an acyl group, an optionally esterified or thioesterified carboxyl group, an optionally substituted carbamoyl group or an optionally substituted amino group and the like, a broken line shows a single bond or a double bond, and R 1 is a hydrogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group and the like, and the like.

  含有异喹啉酮骨架或其盐的JNK抑制剂，例如由以下式表示的化合物：其中环A和环B均为可选取代的苯环，X为—O—，—N═，—NR3—或—CHR3—，R2为酰基，可选的酯化或硫酯化羧基，可选的取代的氨基甲酰基或可选的取代的氨基基团等，破折号表示单键或双键，而R1为氢原子，可选的取代的碳氢基团，可选的取代的杂环基团等。
• JNK inhibitor
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07402595B2

  公开（公告）日：2008-07-22

  A JNK inhibitor containing a compound having an isoquinolinone skeleton or a salt thereof, such as a compound represented by the formula wherein ring A and ring B are each an optionally substituted benzene ring, X is —O—, —N═, —NR3— or —CHR3—, R2 is an acyl group, an optionally esterified or thioesterified carboxyl group, an optionally substituted carbamoyl group or an optionally substituted amino group and the like, a broken line shows a single bond or a double bond, and R1 is a hydrogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group and the like, and the like.

  一种含有异喹啉酮骨架或其盐的JNK抑制剂，例如由下式表示的化合物：其中环A和环B均为可选取代的苯环，X为—O—、—N═、—NR3—或—CHR3—，R2为酰基、可选酯化或硫酯化的羧基、可选取代的氨基甲酰基或可选取代的氨基基团等，破折号表示单键或双键，R1为氢原子、可选取代的碳氢基团、可选取代的杂环基团等。
• Therapeutic methods for type I diabetes
  申请人：Davis J. Roger

  公开号：US20060223807A1

  公开（公告）日：2006-10-05

  The invention relates to the treatment and prevention of type I diabetes. More specifically, the invention relates to compounds that treat or prevent the body's immune system from destroying β-cells (i.e., insulin-producing cells in the pancreatic islets of Langerhans) by inhibition of JNK2, selective inhibition of JNK2, or inhibition of the expression of the MAPK9 gene or gene product. In one embodiment, the present invention contemplates the diagnosis, identification, production, and use of compounds which modulate MAPK9 gene expression or the activity of the MAPK9 gene product including but not limited to, JNK2, the nucleic acid encoding MAPK9 and homologues, analogues, and deletions thereof, as well as antisense, ribozyme, triple helix, antibody, and polypeptide molecules as well as small inorganic molecules. The present invention contemplates a variety of pharmaceutical formulations and routes of administration for such compounds.

  本发明涉及 I 型糖尿病的治疗和预防。更具体地说，本发明涉及通过抑制 JNK2、选择性抑制 JNK2 或抑制 MAPK9 基因或基因产物的表达来治疗或防止机体免疫系统破坏 β 细胞（即胰岛中的胰岛素分泌细胞）的化合物。在一个实施方案中，本发明考虑诊断、鉴定、生产和使用调节 MAPK9 基因表达或 MAPK9 基因产物活性的化合物，包括但不限于 JNK2、编码 MAPK9 的核酸及其同源物、类似物和缺失物，以及反义、核糖酶、三重螺旋、抗体和多肽分子以及无机小分子。本发明考虑了此类化合物的各种药物制剂和给药途径。
• Therapeutic Methods For Type I Diabetes
  申请人：Davis Roger J.

  公开号：US20120208846A1

  公开（公告）日：2012-08-16

  The invention relates to the treatment and prevention of type I diabetes. More specifically, the invention relates to compounds that treat or prevent the body's immune system from destroying β-cells (i.e., insulin-producing cells in the pancreatic islets of Langerhans) by inhibition of JNK2, selective inhibition of JNK2, or inhibition of the expression of the MAPK9 gene or gene product. In one embodiment, the present invention contemplates the diagnosis, identification, production, and use of compounds which modulate MAPK9 gene expression or the activity of the MAPK9 gene product including but not limited to, JNK2, the nucleic acid encoding MAPK9 and homologues, analogues, and deletions thereof, as well as antisense, ribozyme, triple helix, antibody, and polypeptide molecules as well as small inorganic molecules. The present invention contemplates a variety of pharmaceutical formulations and routes of administration for such compounds.
• Therapeutic Methods for Type I Diabetes
  申请人：UNIVERSITY OF MASSACHUSETTS

  公开号：US20150313881A1

  公开（公告）日：2015-11-05

  The invention relates to the treatment and prevention of type I diabetes. More specifically, the invention relates to compounds that treat or prevent the body's immune system from destroying β-cells (i.e., insulin-producing cells in the pancreatic islets of Langerhans) by inhibition of JNK2, selective inhibition of JNK2, or inhibition of the expression of the MAPK9 gene or gene product. In one embodiment, the present invention contemplates the diagnosis, identification, production, and use of compounds which modulate MAPK9 gene expression or the activity of the MAPK9 gene product including but not limited to, JNK2, the nucleic acid encoding MAPK9 and homologues, analogues, and deletions thereof, as well as antisense, ribozyme, triple helix, antibody, and polypeptide molecules as well as small inorganic molecules. The present invention contemplates a variety of pharmaceutical formulations and routes of administration for such compounds.