1,1-dimethylethyl 7-[(bis{[(1,1-dimethylethyl)oxy]carbonyl}amino)carbonyl]-5-bromo-1 H-indole-1-carboxylate | 860624-92-6

• 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: 1,1-dimethylethyl 7-[(bis{[(1,1-dimethylethyl)oxy]carbonyl}amino)carbonyl]-5-bromo-1 H-indole-1-carboxylate
• 英文别名: 1,1-dimethylethyl 7-[(bis{[(1,1-dimethylethyl)oxy]carbonyl}amino)carbonyl]-5-bromo-1H-indole-1-carboxylate；tert-butyl 7-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-bromoindole-1-carboxylate
• CAS: 860624-92-6
• 化学式: C₂₄H₃₁BrN₂O₇
• 分子量: 539.423
• InChiKey: MOERHCRBNZBPFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1,1-dimethylethyl 7-[(bis{[(1,1-dimethylethyl)oxy]carbonyl}amino)carbonyl]-5-bromo-1 H-indole-1-carboxylate 在 盐酸 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 水 、 potassium carbonate 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.08h， 生成 5-{4-[(methylsulfonyl)amino]phenyl}-1H-indole-7-carboxamide
  参考文献：
  名称：

  3,5-Disubstituted-indole-7-carboxamides: The discovery of a novel series of potent, selective inhibitors of IKK-β

  摘要：

  The discovery and hit-to-lead exploration of a novel series of selective IKK-beta kinase inhibitors is described. The initial lead fragment 3 was identified by pharmacophore-directed virtual screening. Homology model-driven SAR exploration of the template led to potent inhibitors, such as 12, which demonstrate efficacy in cellular assays and possess encouraging developability profiles. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.107
• 作为产物：
  描述：

  5-溴吲哚-7-甲酸甲酯 在 甲醇 、 4-二甲氨基吡啶 、 O-(7-azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 氨 、 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 1,1-dimethylethyl 7-[(bis{[(1,1-dimethylethyl)oxy]carbonyl}amino)carbonyl]-5-bromo-1 H-indole-1-carboxylate
  参考文献：
  名称：

  3,5-Disubstituted-indole-7-carboxamides: The discovery of a novel series of potent, selective inhibitors of IKK-β

  摘要：

  The discovery and hit-to-lead exploration of a novel series of selective IKK-beta kinase inhibitors is described. The initial lead fragment 3 was identified by pharmacophore-directed virtual screening. Homology model-driven SAR exploration of the template led to potent inhibitors, such as 12, which demonstrate efficacy in cellular assays and possess encouraging developability profiles. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.107

文献信息

• [EN] INDOLE DERIVATIVES AND USE THEREOF AS KINASE INHIBITORS IN PARTICULAR IKK2 INHIBITORS<br/>[FR] DERIVES D'INDOLE ET UTILISATION DE CEUX-CI COMME INHIBITEURS DE KINASE, NOTAMMENT DES INHIBITEURS DE IKK2
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2005067923A1

  公开（公告）日：2005-07-28

  Indole carboxamide compounds of Formula (I): are provided as inhibitors of kinase activity, in particular IKK2 activity as well as compositions and medicaments containing them, for use in inflammatory and tissue repair disorders.

  提供式(I)的吲哚羧酰胺化合物作为激酶活性的抑制剂，特别是IKK2活性的抑制剂，以及含有它们的组合物和药物，用于炎症和组织修复障碍的治疗。
• Indole Derivatives and Use Thereof as Kinase Inhibitors in Particular Ikk2 Inhibitors
  申请人：Baldwin Ian Robert

  公开号：US20080269200A1

  公开（公告）日：2008-10-30

  Indole carboxamide compounds of Formula (I): are provided as inhibitors of kinase activity, in particular IKK2 activity as well as compositions and medicaments containing them, for use in inflammatory and tissue repair disorders.

  提供一种式子为(I)的吲哚羧酰胺化合物，作为激酶活性的抑制剂，特别是IKK2活性的抑制剂，并提供包含它们的组合物和药物，用于治疗炎症和组织修复性疾病。
• INDOLE DERIVATIVES AND USE THEREOF AS KINASE INHIBITORS IN PARTICULAR IKK2 INHIBITORS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1703905A1

  公开（公告）日：2006-09-27