(1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methylpyridin-4-yl)piperazin-1-yl]methanone | 1392443-36-5

• 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: (1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methylpyridin-4-yl)piperazin-1-yl]methanone
• CAS: 1392443-36-5
• 化学式: C₂₃H₂₅N₅O₃S
• 分子量: 451.549
• InChiKey: IPNPMYSBQPFZDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  95.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  异喹啉-5-磺酰氯 在 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (1-Isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methylpyridin-4-yl)piperazin-1-yl]methanone
  参考文献：
  名称：

  Development of novel M1 antagonist scaffolds through the continued optimization of the MLPCN probe ML012

  摘要：

  This Paper describes the continued optimization of an MLPCN probe molecule M-1 antagonist (ML012) through an iterative parallel synthesis approach. After several rounds of modifications of the parent compound, we arrived at a new azetidine scaffold that displayed improved potency while maintaining a desirable level of selectivity over other muscarinic receptor subtypes. Data for representative molecules 7w (VU0452865) and 12a (VU0455691) are presented. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.018

文献信息

• SUBSTITUTED (1-(METHYLSULFONYL)AZETIDIN-3-YL)(HETEROCYCLOALKYL)METHANONE ANALOGS AS ANTAGONISTS OF MUSCARINIC ACETYLCHOLINE M1 RECEPTORS
  申请人：Vanderbilt University

  公开号：US20130178458A1

  公开（公告）日：2013-07-11

  In one aspect, the invention relates to substituted (1-(methylsulfonyl)azetidin-3-yl)(heterocycloalkyl)methanone analogs, derivatives thereof, and related compounds, which are useful as antagonists of the muscarinic acetylcholine receptor M 1 (mAChR M 1 ); synthesis methods for making the compounds; pharmaceutical compositions comprising the compounds; and methods of treating neurological and psychiatric disorders associated with muscarinic acetylcholine receptor dysfunction using the compounds and compositions. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present invention.