3-[[4-[(E)-N-[[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid | 1418145-09-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[[4-[(E)-N-[[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
• CAS: 1418145-09-1
• 化学式: C₂₆H₂₃F₅N₂O₃
• 分子量: 506.472
• InChiKey: XDFHQZVNMYEPEY-MHDJOFBISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  70.9
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  Tert-butyl 3-[(4-acetylphenyl)methylamino]propanoate 在 盐酸 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 3-[[4-[(E)-N-[[4-(3,4-difluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
  参考文献：
  名称：

  Discovery of BAF312 (Siponimod), a Potent and Selective S1P Receptor Modulator

  摘要：

  A novel series of alkoxyimino derivatives as S1P(1), agonists were discovered through de novo design using FTY720 as the chemical starting point. Extensive structure activity relationship studies led to the discovery of (E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid (32, BAF312, Siponimod), which has recently completed phase 2 clinical trials in patients with relapsing-remitting multiple sclerosis.

  DOI：

  10.1021/ml300396r

文献信息

• IMMUNOSUPPRESANT COMPOUNDS AND COMPOSITIONS
  申请人：Pan Shifeng

  公开号：US20090036423A1

  公开（公告）日：2009-02-05

  The present invention relates to immunosuppressant, process for their production, their uses and pharmaceutical compositions containing them. The invention provides a novel class of compounds useful in the treatment or prevention of diseases or disorders mediated by lymphocyte interactions, particularly diseases associated with EDG receptor mediated signal transduction.

  本发明涉及免疫抑制剂，其生产过程，它们的用途以及含有它们的制药组合物。本发明提供了一种新的化合物类别，可用于治疗或预防由淋巴细胞相互作用介导的疾病或紊乱，特别是与EDG受体介导的信号转导相关的疾病。
• IMMUNOSUPPRESSANT COMPOUNDS AND COMPOSITIONS
  申请人：Novartis AG

  公开号：EP2514743B1

  公开（公告）日：2016-12-14
• US7939519B2
  申请人：——

  公开号：US7939519B2

  公开（公告）日：2011-05-10
• Discovery of BAF312 (Siponimod), a Potent and Selective S1P Receptor Modulator
  作者：Shifeng Pan、Nathanael S. Gray、Wenqi Gao、Yuan Mi、Yi Fan、Xing Wang、Tove Tuntland、Jianwei Che、Sophie Lefebvre、Yu Chen、Alan Chu、Klaus Hinterding、Anne Gardin、Peter End、Peter Heining、Christian Bruns、Nigel G. Cooke、Barbara Nuesslein-Hildesheim

  DOI：10.1021/ml300396r

  日期：2013.3.14

  A novel series of alkoxyimino derivatives as S1P(1), agonists were discovered through de novo design using FTY720 as the chemical starting point. Extensive structure activity relationship studies led to the discovery of (E)-1-(4-(1-(((4-cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzyl)azetidine-3-carboxylic acid (32, BAF312, Siponimod), which has recently completed phase 2 clinical trials in patients with relapsing-remitting multiple sclerosis.