6-Brom-3-methyl-1-oxo-1,2,3,4-tetrahydro-β-carbolin | 14487-89-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 6-Brom-3-methyl-1-oxo-1,2,3,4-tetrahydro-β-carbolin
• 英文别名: 6-bromo-4-methyl-2,3,4,9-tetrahydro-β-carbolin-1-one；6-Bromo-4-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
• CAS: 14487-89-9
• 化学式: C₁₂H₁₁BrN₂O
• 分子量: 279.136
• InChiKey: LDWIDZHFSJLHDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  44.9
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  5-甲基-2-氧代-3-哌啶羧酸乙酯 在 盐酸 、 甲酸 、 sodium nitrite 作用下， 生成 6-Brom-3-methyl-1-oxo-1,2,3,4-tetrahydro-β-carbolin
  参考文献：
  名称：

  The discovery of carboline analogs as potent MAPKAP-K2 inhibitors

  摘要：

  The discovery of a series of potent, carboline-based MK2 inhibitors is described. These compounds inhibit MK2 with IC(50)s as low as 10 nM, as measured in a DELFIA assay. An X-ray crystal structure reveals that they bind in a region near the p-loop and the hinge region of MK2a. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.101

文献信息

• The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
  作者：Jiang-Ping Wu、Ji Wang、Asitha Abeywardane、Denise Andersen、Michel Emmanuel、Elda Gautschi、Daniel R. Goldberg、Mohammed A. Kashem、Susan Lukas、Wang Mao、Leslie Martin、Tina Morwick、Neil Moss、Christopher Pargellis、Usha R. Patel、Lori Patnaude、Gregory W. Peet、Donna Skow、Roger J. Snow、Yancey Ward、Brian Werneburg、Andre White

  DOI：10.1016/j.bmcl.2007.05.101

  日期：2007.8

  The discovery of a series of potent, carboline-based MK2 inhibitors is described. These compounds inhibit MK2 with IC(50)s as low as 10 nM, as measured in a DELFIA assay. An X-ray crystal structure reveals that they bind in a region near the p-loop and the hinge region of MK2a. (c) 2007 Elsevier Ltd. All rights reserved.