[5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[5-(4-methyl-piperazin-1-yl)-1,3-dihydro-isoindol-2-yl]-methanone

• 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: [5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[5-(4-methyl-piperazin-1-yl)-1,3-dihydro-isoindol-2-yl]-methanone
• 英文别名: (S)-(5-(4-methylpiperazin-1-yl)isoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone；[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• 化学式: C₂₄H₂₈F₃N₃O₄S
• 分子量: 511.565
• InChiKey: PGCHCAHHIBWCPB-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  78.5
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (S)-2-(1-甲基-2,2,2-三氟乙氧基)-5-甲基磺酰基苯甲酸 、 5-(4-methylpiperazin-1-yl)isoindoline 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 [5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[5-(4-methyl-piperazin-1-yl)-1,3-dihydro-isoindol-2-yl]-methanone
  参考文献：
  名称：

  Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors

  摘要：

  Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.124

文献信息

• HETEROCYCLIC-SUBSTITUTED PHENYL METHANONES
  申请人：Jolidon Synese

  公开号：US20090203665A1

  公开（公告）日：2009-08-13

  The present invention relates to compounds of formula I wherein R 1 , R 2 , and are defined in the specification and to pharmaceutically acceptable acid addition salts thereof.

  本发明涉及式I的化合物，其中R1，R2和在规范中定义，并且其药学上可接受的酸加合盐。
• US7557114B2
  申请人：——

  公开号：US7557114B2

  公开（公告）日：2009-07-07
• US8188139B2
  申请人：——

  公开号：US8188139B2

  公开（公告）日：2012-05-29
• Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors
  作者：Emmanuel Pinard、Daniela Alberati、Markus Bender、Edilio Borroni、Virginie Brom、Serge Burner、Holger Fischer、Dominik Hainzl、Remy Halm、Nicole Hauser、Synèse Jolidon、Judith Lengyel、Hans-Peter Marty、Thierry Meyer、Jean-Luc Moreau、Roland Mory、Robert Narquizian、Roger D. Norcross、Philipp Schmid、Roger Wermuth、Daniel Zimmerli

  DOI：10.1016/j.bmcl.2010.09.124

  日期：2010.12

  Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles. (C) 2010 Elsevier Ltd. All rights reserved.