N-甲基-N-(吡咯烷基-3-基)甲磺酰胺盐酸盐 | 955979-18-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 中文名称: N-甲基-N-(吡咯烷基-3-基)甲磺酰胺盐酸盐
• 英文名称: N-Methyl-N-pyrrolidin-3-yl-methanesulfonamide hydrochloride salt
• 英文别名: N-methyl-N-pyrrolidin-3-yl-methanesulfonamide hydrochloride；N-methyl-N-(pyrrolidin-3-yl)methanesulfonamide hydrochloride；N-methyl-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
• CAS: 955979-18-7
• 化学式: C₆H₁₄N₂O₂S*ClH
• 分子量: 214.716
• InChiKey: YQECDOZPXSNTCY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.34
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  57.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-甲基-N-(吡咯烷基-3-基)甲磺酰胺盐酸盐 在 potassium phosphate monohydrate 、 2-(dimethylaminomethyl)ferrocen-1-yl-palladium(II) chloride dinorbornylphosphine complex 、 sodium acetate 、 溶剂黄146 、 原甲酸三甲酯 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 反应 18.5h， 生成 N-(1-((2-(2-aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]-pyrimidin-6-yl)methyl) pyrrolidin-3-yl)-N-methylmethanesulfonamide
  参考文献：
  名称：

  Free–Wilson Analysis of Comprehensive Data on Phosphoinositide-3-kinase (PI3K) Inhibitors Reveals Importance of N-Methylation for PI3Kδ Activity

  摘要：

  Phosphoinositide-3-kinase delta (PI3K delta) is a critical regulator of cell growth and transformation and has been explored as a therapeutic target for a range of diseases. Through the exploration of the thienopyrimidine scaffold, we have identified a ligand-efficient methylation that leads to remarkable selectivity for PI3K delta over the closely related isoforms. Interrogation through the Free-Wilson analysis highlights the innate selectivity the thienopyrimidine scaffold has for PI3K delta and provides a predictive model for the activity against the PI3K isoforms.

  DOI：

  10.1021/acs.jmedchem.9b01499
• 作为产物：
  描述：

  1-Boc-3-甲氨基吡咯烷 在 盐酸 、 甲醇 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 生成 N-甲基-N-(吡咯烷基-3-基)甲磺酰胺盐酸盐
  参考文献：
  名称：

  WO2007/122410

  摘要：

  公开号：

文献信息

• Pharmaceutical compounds
  申请人：Folkes Adrian

  公开号：US20080076758A1

  公开（公告）日：2008-03-27

  Compounds of Formulae Ia and Ib, and stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting lipid kinases including PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula Ia and Ib for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  化合物Ia和Ib的结构，以及它们的立体异构体、几何异构体、互变异构体、溶剂合物、代谢产物和药学上可接受的盐，可用于抑制包括PI3K在内的脂质激酶，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用化合物Ia和Ib进行体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病，或相关的病理状况的方法。
• PYRIMIDINE DERIVATIVES AS PI3K INHIBITORS
  申请人：Baker Stewart James

  公开号：US20100016306A1

  公开（公告）日：2010-01-21

  Thienopyrimidines of formula (Ia) or (Ib): wherein R 1 -R 3 have any of the values described herein, and the pharmaceutically acceptable salt thereof have activity as inhibitors of PI3K and may thus be used to treat diseases and disorders arising from abnormal cell growth, function or behaviour associated with PI3 kinase, in particular the p110 delta subtype, such as immune disorders, cardiovascular disease, viral infection, inflammation, metabolism/endocrine disorders and neurological disorders. Processes for synthesizing the compounds are also described.

  式(Ia)或(Ib)的噻唑并[3,2-d]嘧啶类化合物：其中R1-R3具有以下任何一种所述的值，以及其药学上可接受的盐具有PI3K抑制剂活性，因此可用于治疗由于PI3激酶异常细胞生长、功能或行为引起的疾病和障碍，特别是p110 delta亚型，例如免疫障碍、心血管疾病、病毒感染、炎症、代谢/内分泌障碍和神经障碍。还描述了合成该化合物的方法。
• PHARMACEUTICAL COMPOUNDS
  申请人：Baker Stewart James

  公开号：US20120283257A1

  公开（公告）日：2012-11-08

  Thienopyrimidines of formula (Ia) or (Ib): wherein R 1 -R 3 have any of the values described herein, and the pharmaceutically acceptable salt thereof have activity as inhibitors of PI3K and may thus be used to treat diseases and disorders arising from abnormal cell growth, function or behaviour associated with PI3 kinase, in particular the p110 delta subtype, such as immune disorders, cardiovascular disease, viral infection, inflammation, metabolism/endocrine disorders and neurological disorders. Processes for synthesizing the compounds are also described.

  公式（Ia）或（Ib）的噻唑嘧啶类化合物：其中R1-R3具有此处所述的任何值，其药学上可接受的盐具有PI3K抑制剂活性，因此可用于治疗由与PI3激酶相关的异常细胞生长、功能或行为引起的疾病和障碍，尤其是p110 delta亚型，如免疫障碍、心血管疾病、病毒感染、炎症、代谢/内分泌障碍和神经障碍。还描述了合成这些化合物的过程。
• US8252792B2
  申请人：——

  公开号：US8252792B2

  公开（公告）日：2012-08-28
• US8697693B2
  申请人：——

  公开号：US8697693B2

  公开（公告）日：2014-04-15