N-exo-(1-bicyclo[2.2.1]hept-2-yl-1,6-dihydro-1,3,5,6-tetraaza-as-indacen-2-ylmethyl)-methanesulfonamide | 1415389-09-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: N-exo-(1-bicyclo[2.2.1]hept-2-yl-1,6-dihydro-1,3,5,6-tetraaza-as-indacen-2-ylmethyl)-methanesulfonamide
• 英文别名: N-({1-[(1r,2r,4s)-Bicyclo[2.2.1]hept-2-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridin-2-Yl}methyl)methanesulfonamide；N-[[3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
• CAS: 1415389-09-1
• 化学式: C₁₇H₂₁N₅O₂S
• 分子量: 359.452
• InChiKey: IQHKHGHDPGFXAV-MISXGVKJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-(苯磺酰基)-4-氯-5-硝基吡咯并[2,3-b]吡啶 在 盐酸 、 palladium on activated charcoal 、 氢气 、 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 水 、 异丙醇 为溶剂， 反应 20.0h， 生成 N-exo-(1-bicyclo[2.2.1]hept-2-yl-1,6-dihydro-1,3,5,6-tetraaza-as-indacen-2-ylmethyl)-methanesulfonamide
  参考文献：
  名称：

  Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2

  摘要：

  Herein we describe our successful efforts in obtaining C-2 substituted imidazo-pyrrolopyridines with improved JAK1 selectivity relative to JAK2 by targeting an amino acid residue that differs between the two isoforms (JAK1: E966; JAK2: D939). Efforts to improve cellular potency by reducing the polarity of the inhibitors are also detailed. The X-ray crystal structure of a representative inhibitor in complex with the JAK1 enzyme is also disclosed. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.008

文献信息

• Aza-indazole compounds for use in tendon and/or ligament injuries
  申请人：NOVARTIS AG

  公开号：US10766894B2

  公开（公告）日：2020-09-08

  The present invention provides a compound of formula (I) in free form or in pharmaceutically acceptable salt form, a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了游离形式或药学上可接受的盐形式的式 (I) 化合物、制造本发明化合物的方法及其治疗用途。本发明进一步提供了药理活性剂的组合和药物组合物。
• Indazole Compounds for Use in Tendon and/or Ligament Injuries
  申请人：NOVARTIS AG

  公开号：US20180086716A1

  公开（公告）日：2018-03-29

  The present invention provides a compound of formula (I) in free form or in pharmaceutically acceptable salt form a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.
• AZA-INDAZOLE COMPOUNDS FOR USE IN TENDON AND/OR LIGAMENT INJURIES
  申请人：NOVARTIS AG

  公开号：US20190300522A1

  公开（公告）日：2019-10-03

  The present invention provides a compound of formula (I) in free form or in pharmaceutically acceptable salt form, a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.