2-{5-[5-((2S,5R)-2,5-dimethyl-4-oxetane-3-yl-piperazine-1-yl)-pyridine-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluorene-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-{5-[5-((2S,5R)-2,5-dimethyl-4-oxetane-3-yl-piperazine-1-yl)-pyridine-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluorene-1-one
• 英文别名: 2-{5-[5-((2S,5R)-2,5-Dimethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluoren-1-one；2-{5-[5-((2S,5R)-2,5-dimethyl-4-oxetan-3-yl-piperazine-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridine-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluoren-1-one；2-{5-[5-((2S,5R)-2,5-Dimethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluoren-1-on；2-{5-[5-((2S,5R)-2,5-dimethyl-4-oxetan-3-yl-piperazin-1-yl)-pyridin-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridin-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluoren-1-one；2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-1-methyl-6-oxopyridin-3-yl]-3-(hydroxymethyl)pyridin-2-yl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
• 化学式: C₃₇H₄₄N₈O₄
• 分子量: 664.808
• InChiKey: AFXOSKGUEKYFGJ-BJKOFHAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  49
• 可旋转键数：
  7
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  119
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-羟基-2-亚甲基-3-(吡啶-2-基)丙酸甲酯 在 盐酸 、 甲醇 、 ferrous(II) sulfate heptahydrate 、 platinum(IV) oxide 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium tetrahydroborate 、 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 palladium 10% on activated carbon 、 氢气 、 双氧水 、 sodium ethanolate 、 potassium acetate 、 sodium acetate 、 乙酸酐 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 水 、 二甲基亚砜 、 乙酸乙酯 、 乙腈 为溶剂， 80.0 ℃ 、506.66 kPa 条件下， 反应 20.5h， 生成 2-{5-[5-((2S,5R)-2,5-dimethyl-4-oxetane-3-yl-piperazine-1-yl)-pyridine-2-ylamino]-3'-hydroxymethyl-1-methyl-6-oxo-1,6-dihydro-[3,4']bipyridinyl-2'-yl}-2,3,5,6,7,8-hexahydro-4H-2,4b-diaza-fluorene-1-one
  参考文献：
  名称：

  HETEROARYL PYRIDONE AND AZA-PYRIDONE COMPOUNDS AS INHIBITORS OF BTK ACTIVITY

  摘要：

  公开号：

  EP2773638B1

文献信息

• HETEROARYL PYRIDONE AND AZA-PYRIDONE COMPOUNDS
  申请人：Genentech, Inc.

  公开号：US20140194408A1

  公开（公告）日：2014-07-10

  Heteroaryl pyridone and aza-pyridone compounds of Formula I are provided, where one or two of X 1 , X 2 , and X 3 are N, and including stereoisomers, tautomers, and pharmaceutically acceptable salts thereof, useful for inhibiting Btk kinase, and for treating immune disorders such as inflammation mediated by Btk kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, and treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  本发明提供了式I的杂环吡啶酮和杂环氮杂吡啶酮化合物，其中X1、X2和X3中的一个或两个为N，包括立体异构体、互变异构体和药学上可接受的盐，用于抑制Btk激酶并治疗由Btk激酶介导的免疫障碍，如炎症。本发明还揭示了使用式I化合物进行哺乳动物细胞中的体外、原位和体内诊断和治疗此类障碍或相关病理条件的方法。
• HETEROARYL PYRIDONE AND AZA-PYRODINE COMPOUNDS
  申请人：Genentech, Inc.

  公开号：US20160228432A1

  公开（公告）日：2016-08-11

  Heteroaryl pyridone and aza-pyridone compounds are provided, including stereoisomers, tautomers, and pharmaceutically acceptable salts thereof, useful for inhibiting Btk kinase, and for treating immune disorders such as inflammation mediated by Btk kinase. Methods of using heteroaryl pyridone and aza-pyridone compounds for in vitro, in situ, and in vivo diagnosis, and treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  本发明提供了杂环芳基吡啶酮和氮杂芳基吡啶酮化合物，包括立体异构体、互变异构体和其药学上可接受的盐，用于抑制Btk激酶，并用于治疗由Btk激酶介导的免疫紊乱，如炎症。本发明揭示了使用杂环芳基吡啶酮和氮杂芳基吡啶酮化合物进行体外、体内和原位诊断和治疗哺乳动物细胞中的这种紊乱或相关病理条件的方法。
• [EN] HETEROARYL PYRIDONE AND AZA-PYRIDONE COMPOUNDS AS INHIBITORS OF BTK ACTIVITY<br/>[FR] COMPOSÉS HÉTÉROARYL PYRIDONES ET AZA-PYRIDONES EN TANT QU'INHIBITEURS DE L'ACTIVITÉ BTK
  申请人：GENENTECH INC

  公开号：WO2013067274A1

  公开（公告）日：2013-05-10

  Heteroaryl pyridone and aza-pyridone compounds of Formula I are provided, where one or two of X1, X2, and X3 are N, and including stereoisomers, tautomers, and pharmaceutically acceptable salts thereof, useful for inhibiting Btk kinase, and for treating immune disorders such as inflammation mediated by Btk kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, and treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  提供了公式I的杂环芘酮和氮杂芘酮化合物，其中X1、X2和X3中的一个或两个为N，并包括立体异构体、互变异构体和药学上可接受的盐，用于抑制Btk激酶和治疗由Btk激酶介导的免疫障碍，例如炎症。公开了使用公式I化合物在哺乳动物细胞中进行体外、原位和体内诊断和治疗此类疾病或相关病理条件的方法。
• Heteroaryl pyridone and aza-pyridone compounds
  申请人：Genentech, Inc.

  公开号：US08716274B2

  公开（公告）日：2014-05-06

  Heteroaryl pyridone and aza-pyridone compounds of Formula I are provided, where one or two of X1, X2, and X3 are N, and including stereoisomers, tautomers, and pharmaceutically acceptable salts thereof, useful for inhibiting Btk kinase, and for treating immune disorders such as inflammation mediated by Btk kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, and treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  提供了公式I的杂环吡啶酮和氮杂吡啶酮化合物，其中X1、X2和X3中的一个或两个为N，包括立体异构体、互变异构体和药学上可接受的盐，用于抑制Btk激酶并治疗由Btk激酶介导的免疫紊乱，如炎症。公开了使用公式I化合物进行哺乳动物细胞中的体外、原位和体内诊断和治疗这种疾病或相关病理条件的方法。
• PYRIDONE BORONATES FOR THE PREPARATION OF INHIBITORS OF BTK ACTIVITY
  申请人：F. Hoffmann-La Roche AG

  公开号：EP4050012A1

  公开（公告）日：2022-08-31

  Heteroaryl pyridone and aza-pyridone compounds of Formula I are provided, where one or two of X1, X2, and X3 are N, and including stereoisomers, tautomers, and pharmaceutically acceptable salts thereof, useful for inhibiting Btk kinase, and for treating immune disorders such as inflammation mediated by Btk kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, and treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  提供了式 I 的杂芳基吡啶酮和杂氮吡啶酮化合物，其中 X1、X2 和 X3 中的一个或两个为 N，并包括其立体异构体、同系物和药学上可接受的盐，这些化合物可用于抑制 Btk 激酶和治疗由 Btk 激酶介导的免疫紊乱，如炎症。本发明公开了使用式 I 化合物体外、原位和体内诊断和治疗哺乳动物细胞中的此类疾病或相关病理状况的方法。