26-hydroxy-6-methyl-22-oxa-,2,5,6,9,18,19,24,30-octaazapentacyclo[22.2.2.1¹¹,¹⁵.1¹⁶,¹⁹.0⁴,⁸]triaconta-4,7,11(30),12,14,16(29),17-heptaene-3,10,23-trione

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 26-hydroxy-6-methyl-22-oxa-,2,5,6,9,18,19,24,30-octaazapentacyclo[22.2.2.1¹¹,¹⁵.1¹⁶,¹⁹.0⁴,⁸]triaconta-4,7,11(30),12,14,16(29),17-heptaene-3,10,23-trione
• 英文别名: 26-Hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione；26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione
• 化学式: C₂₂H₂₄N₈O₅
• 分子量: 480.483
• InChiKey: WRTZYBOVKITHIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  35
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  157
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  lithium 4-({6-[1-(2-chloro-ethyl)-1H-pyrazol-4-yl]-pyridine-2-carbonyl}-amino)-1-methyl-1H-pyrazole-3-carboxylate 在 盐酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 potassium iodide 作用下， 以 1,4-二氧六环 、 甲醇 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.25h， 生成 26-hydroxy-6-methyl-22-oxa-,2,5,6,9,18,19,24,30-octaazapentacyclo[22.2.2.1¹¹,¹⁵.1¹⁶,¹⁹.0⁴,⁸]triaconta-4,7,11(30),12,14,16(29),17-heptaene-3,10,23-trione
  参考文献：
  名称：

  Macrocyclic Compounds as IRAK1/4 Inhibitors and Uses Thereof

  摘要：

  本发明涉及式I的化合物及其药用可接受的组合物，可用作IRAK抑制剂。

  公开号：

  US20160229856A1

文献信息

• MACROCYCLIC COMPOUNDS AS IRAK1/4 INHIBITORS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：EP3253764B1

  公开（公告）日：2021-06-09
• US9708324B2
  申请人：——

  公开号：US9708324B2

  公开（公告）日：2017-07-18
• US9815836B2
  申请人：——

  公开号：US9815836B2

  公开（公告）日：2017-11-14
• [EN] MACROCYCLIC COMPOUNDS AS IRAK1/4 INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS MACROCYCLIQUES COMME INHIBITEURS D'IRAK1/4 ET LEURS UTILISATIONS
  申请人：MERCK PATENT GMBH

  公开号：WO2016127025A1

  公开（公告）日：2016-08-11

  The present invention relates to compounds of Formula (I) and pharmaceutically acceptable compositions thereof, useful as IRAK inhibitors. Wherein: Ring A is a 5-membered heterocylic ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur, or a 5- membered monocyclic heteroaryl ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur; each of which is optionally substituted; Ring B is a 6-membered aryl, or a 6 membered monocyclic heteroaryl ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur; each of which is optionally substituted; Ring C is a 5-membered heterocylic ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur, or a 5- membered monocyclic heteroaryl ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur; each of which is optionally substituted.
• Macrocyclic Compounds as IRAK1/4 Inhibitors and Uses Thereof
  申请人：Merck Patent GmbH

  公开号：US20160229856A1

  公开（公告）日：2016-08-11

  The present invention relates to compounds of Formula I and pharmaceutically acceptable compositions thereof, useful as IRAK inhibitors.

  本发明涉及式I的化合物及其药用可接受的组合物，可用作IRAK抑制剂。