3-氮杂丁烷甲胺 | 116770-48-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环丁烷
• 中文名称: 3-氮杂丁烷甲胺
• 英文名称: azetidin-3-ylmethanamine
• CAS: 116770-48-0
• 化学式: C₄H₁₀N₂
• mdl: MFCD14584981
• 分子量: 86.1368
• InChiKey: VMAXJDJIFGIBGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  6
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  38
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide 、 3-氮杂丁烷甲胺 以 正丁醇 为溶剂， 生成
  参考文献：
  名称：

  SAR and in vivo evaluation of 4-aryl-2-aminoalkylpyrimidines as potent and selective Janus kinase 2 (JAK2) inhibitors

  摘要：

  We report the discovery of a series of 4-aryl-2-aminoalkylpyrimidine derivatives as potent and selective JAK2 inhibitors. High throughput screening of our in-house compound library led to the identification of hit 1, from which optimization resulted in the discovery of highly potent and selective JAK2 inhibitors. Advanced lead 10d demonstrated a significant dose-dependent pharmacodynamic and antitumor effect in a mouse xenograft model. Based upon the desirable profile of 10d (XL019) it was advanced into clinical trials. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.007

文献信息

• [EN] SPIROCYCLIC HAT INHIBITORS AND METHODS FOR THEIR USE<br/>[FR] INHIBITEURS DE HAT SPIROCYCLIQUES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ABBVIE INC

  公开号：WO2016044770A1

  公开（公告）日：2016-03-24

  Compounds having a structure of Formula (IX) or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof, wherein R1, R2a, R2b, R3a, R3b, R4a, R4b, Q1----Q2, R6, R7, A, B, W, x, and y are as defined herein and are provided. Pharmaceutical compositions comprising such compounds and methods for treating various HAT-related conditions or diseases, including cancer, by administration of such compounds are also provided.

  具有式（IX）的结构或其立体异构体、互变异构体或药学上可接受的盐的化合物，其中R1、R2a、R2b、R3a、R3b、R4a、R4b、Q1----Q2、R6、R7、A、B、W、x和y如本文所定义，并提供。还提供了包括这些化合物的药物组合物和通过给予这些化合物治疗各种HAT相关疾病或疾病，包括癌症的方法。
• Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors
  作者：Vibha Oza、Susan Ashwell、Patrick Brassil、Jason Breed、Jaychandran Ezhuthachan、Chun Deng、Michael Grondine、Candice Horn、DongFang Liu、Paul Lyne、Nicholas Newcombe、Martin Pass、Jon Read、Mei Su、Dorin Toader、Dingwei Yu、Yan Yu、Sonya Zabludoff

  DOI：10.1016/j.bmcl.2012.01.043

  日期：2012.3

  Checkpoint kinase 1 (Chk1, CHEK1) is a Ser/Thr protein kinase that plays a key role in mediating the cellular response to DNA-damage. Synthesis and evaluation of a previously described class of Chk1 inhibitors, triazoloquinolones/triazolones (TZs) is further described herein. Our investigation of structure–activity relationships led to the identification of potent inhibitors 14c, 14h and 16e. Key challenges

  Checkpoint激酶1（Chk1，CHEK1）是一种Ser / Thr蛋白激酶，在介导细胞对DNA损伤的反应中起关键作用。本文进一步描述了先前描述的Chk1抑制剂三唑并喹诺酮类/三唑酮类化合物（TZs）的合成和评估。我们对结构活性关系的研究导致了有效抑制剂14c，14h和16e的鉴定。关键挑战包括物理化学性质和药代动力学（PK）参数的调节，以使能够在Chk1特定的中空纤维药效学模型中进行化合物测试。在此模型中，16e被证明以剂量依赖性方式消除拓扑替康诱导的细胞周期停滞。在该模型中，TZs与化学治疗剂以及放疗相结合的已证明的活性证实了该系列的Chk1抑制剂。还介绍了用于初始引线的X射线晶体结构（PDB代码：2YEX和2YER）和优化的模拟物。
• The discovery and SAR of indoline-3-carboxamides—A new series of 5-HT6 antagonists
  作者：Mark Reid、Ian Carlyle、Wilson L. Caulfield、Tom R. Clarkson、Fiona Cusick、Ola Epemolu、Robert Gilfillan、Richard Goodwin、David Jaap、Elise C. O’Donnell、Jeremy Presland、Zoran Rankovic、Daniel Spinks、Gayle Spinks、Anne M. Thomson、Fiona Thomson、James Strain、Grant Wishart

  DOI：10.1016/j.bmcl.2010.04.085

  日期：2010.6

  Antagonists of the 5-HT6 receptor have been shown to improve cognitive function in a wide range of animal models and as such may prove to be attractive agents for the symptomatic treatment of cognitive disorders such as Alzheimer's disease ( AD) and schizophrenia. We report herein the identification and SAR around N-(2-aminoalkyl)-1-(arylsulfonyl)indoline-3-carboxamides-a novel chemotype of 5-HT6 antagonists. (C) 2010 Elsevier Ltd. All rights reserved.
• Tricyclic aminopyrimidine histamine H4 receptor antagonists
  作者：Brad M. Savall、Laurent Gomez、Frank Chavez、Michael Curtis、Steven P. Meduna、Aaron Kearney、Paul Dunford、Jeffery Cowden、Robin L. Thurmond、Cheryl Grice、James P. Edwards

  DOI：10.1016/j.bmcl.2011.08.014

  日期：2011.11

  This report discloses the development of a series of tricyclic histamine H-4 receptor antagonists. Starting with a low nanomolar benzofuranopyrimidine HTS hit devoid of pharmaceutically acceptable properties, we navigated issues with metabolism and solubility to furnish a potent, stable and water soluble tricyclic histamine H-4 receptor antagonist with desirable physiochemical parameters which demonstrated efficacy a mouse ova model. (C) 2011 Elsevier Ltd. All rights reserved.
• Structure-based optimization of aminopyridines as PKCθ inhibitors
  作者：Juan-Miguel Jimenez、Christopher Davis、Dean Boyall、Damien Fraysse、Ronald Knegtel、Luca Settimo、Stephen Young、Claire Bolton、Peter Chiu、Adam Curnock、Richele Rasmussen、Adam Tanner、Ian Ager

  DOI：10.1016/j.bmcl.2012.05.114

  日期：2012.7

  The identification of a novel series of PKC theta inhibitors and subsequent optimization using docking based on a crystal structure of PKC theta is described. SAR was rapidly generated around an amino pyridine-ketone hit; (6-aminopyridin-2-yl)(2-aminopyridin-3-yl) methanone 2 leading to compound 21 which significantly inhibits production of IL-2 in a mouse SEB-IL2 model. (C) 2012 Elsevier Ltd. All rights reserved.