3-fluoro-2-(4-methylpiperazin-1-yl)-benzaldehyde | 857263-82-2

• 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: 3-fluoro-2-(4-methylpiperazin-1-yl)-benzaldehyde
• 英文别名: 3-fluoro-2-(4-methyl-1-piperazinyl)Benzaldehyde；3-fluoro-2-(4-methylpiperazin-1-yl)benzaldehyde
• CAS: 857263-82-2
• 化学式: C₁₂H₁₅FN₂O
• 分子量: 222.262
• InChiKey: XKVIZHKMCGJTIE-UHFFFAOYSA-N

物化性质

• 沸点：
  325.6±42.0 °C(Predicted)
• 密度：
  1.178±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  23.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-fluoro-2-(4-methylpiperazin-1-yl)-benzaldehyde 、 3,3-二甲基丁胺 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
  参考文献：
  名称：

  Identification of potent CNS-penetrant thiazolidinones as novel CGRP receptor antagonists

  摘要：

  Calcitonin gene-related peptide (CGRP) has been implicated in acute migraine pathogenesis. In an effort to identify novel CGRP receptor antagonists for the treatment of migraine, we have discovered thiazolidinone 49, a potent (K-i = 30 pM, IC50 = 1 nM), orally bioavailable, CNS-penetrant CGRP antagonist with good pharmacokinetic properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.089

文献信息

• Aralkyl and aralkylidene heterocyclic lactam and imides
  申请人：Howard R. Harry

  公开号：US20050227980A1

  公开（公告）日：2005-10-13

  The present invention relates to compounds of the formula I wherein R 1 , R 2 , R 3 , X, Y and the dashed line are as defined in the specification, to intermediates for their preparation, to pharmaceutical compositions containing them and to their medicinal use as psychotherapeutic agents.

  本发明涉及公式I中的化合物，其中R1，R2，R3，X，Y和虚线如规范中所定义，以及其制备的中间体，含有它们的制药组合物以及作为心理治疗药物的医药用途。
• ARALKYL AND ARALKYLIDENE HETEROCYCLIC LACTAMS WITH AFFINITY FOR 5-HT1 RECEPTORS
  申请人：Pfizer Products Incorporated

  公开号：EP1697353A2

  公开（公告）日：2006-09-06
• [EN] ARALKYL AND ARALKYLIDENE HETEROCYCLIC LACTAMS AND IMIDES<br/>[FR] LACTAMES ET IMIDES HETEROCYCLIQUES D'ARALKYLE ET D'ARALKYLIDENE
  申请人：PFIZER PROD INC

  公开号：WO2005061491A2

  公开（公告）日：2005-07-07

  The present invention relates to compounds of the formula (I) wherein R1, R2, R3, X, Y and the dashed line are defined in the specification, to intermediates for their preparation, to pharmaceutical compositions containing them and to their medicinal use as psychotherapeutic agents.
• Identification of potent CNS-penetrant thiazolidinones as novel CGRP receptor antagonists
  作者：Pramod Joshi、Corey Anderson、Hayley Binch、Sabine Hadida、Sanghee Yoo、Danielle Bergeron、Caroline Decker、Ernst terHaar、Jonathan Moore、Miguel Garcia-Guzman、Andreas Termin

  DOI：10.1016/j.bmcl.2013.12.089

  日期：2014.2

  Calcitonin gene-related peptide (CGRP) has been implicated in acute migraine pathogenesis. In an effort to identify novel CGRP receptor antagonists for the treatment of migraine, we have discovered thiazolidinone 49, a potent (K-i = 30 pM, IC50 = 1 nM), orally bioavailable, CNS-penetrant CGRP antagonist with good pharmacokinetic properties. (C) 2013 Elsevier Ltd. All rights reserved.