[2-氨基-2-(4-甲氧基-苯基)-乙基]-氨基甲酸叔丁酯盐酸盐 | 912762-82-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: [2-氨基-2-(4-甲氧基-苯基)-乙基]-氨基甲酸叔丁酯盐酸盐
• 英文名称: tert-butyl [2-amino-2-(4-methoxyphenyl)ethyl]carbamate
• 英文别名: tert-butyl N-[2-amino-2-(4-methoxyphenyl)ethyl]carbamate
• CAS: 912762-82-4
• 化学式: C₁₄H₂₂N₂O₃
• 分子量: 266.34
• InChiKey: KDPRBIGJWBCZKK-UHFFFAOYSA-N

物化性质

• 沸点：
  416.7±45.0 °C(Predicted)
• 密度：
  1.084±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  73.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090

反应信息

• 作为反应物：
  描述：

  [2-氨基-2-(4-甲氧基-苯基)-乙基]-氨基甲酸叔丁酯盐酸盐 在 盐酸 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  Hit-to-lead evaluation of a novel class of sphingosine 1-phosphate lyase inhibitors

  摘要：

  Inhibition of sphingosine-1-phosphate lyase has recently been proposed as a potential treatment option for inflammatory disorders such as multiple sclerosis, rheumatoid arthritis, and inflammatory bowel disease. In this report we describe our hit-to-lead evaluation of the isoxazolecarboxamide 6, a high-throughput screening hit (in vitro IC50 = 1.0 mu M, cell IC50 = 1.8 mu M), as a novel S1P lyase inhibitor. We were able to establish basic structure-activity relationships around 6 and succeeded in obtaining X-ray structural information which enabled structure-based design. With the discovery of 28, enzyme activity was quickly improved to IC50 = 120 nM and cell potency to IC50 = 230 nM. The main liability in the established isoxazolecarboxamide hit series was determined to be metabolic stability. In particular we identified that future lead-optimization efforts to overcome this problem should focus on blocking the N-dealkylation on the secondary amine. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.03.043
• 作为产物：
  描述：

  tert-butyl N-[2-hydroxyimino-2-(4-methoxyphenyl)ethyl]carbamate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 反应 5.0h， 生成 [2-氨基-2-(4-甲氧基-苯基)-乙基]-氨基甲酸叔丁酯盐酸盐
  参考文献：
  名称：

  Hit-to-lead evaluation of a novel class of sphingosine 1-phosphate lyase inhibitors

  摘要：

  Inhibition of sphingosine-1-phosphate lyase has recently been proposed as a potential treatment option for inflammatory disorders such as multiple sclerosis, rheumatoid arthritis, and inflammatory bowel disease. In this report we describe our hit-to-lead evaluation of the isoxazolecarboxamide 6, a high-throughput screening hit (in vitro IC50 = 1.0 mu M, cell IC50 = 1.8 mu M), as a novel S1P lyase inhibitor. We were able to establish basic structure-activity relationships around 6 and succeeded in obtaining X-ray structural information which enabled structure-based design. With the discovery of 28, enzyme activity was quickly improved to IC50 = 120 nM and cell potency to IC50 = 230 nM. The main liability in the established isoxazolecarboxamide hit series was determined to be metabolic stability. In particular we identified that future lead-optimization efforts to overcome this problem should focus on blocking the N-dealkylation on the secondary amine. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.03.043

文献信息

• ISOINDOLINONE AND PYRROLOPYRIDINONE DERIVATIVES AS AKT INHIBITORS
  申请人：Incyte Corporation

  公开号：US20130096144A1

  公开（公告）日：2013-04-18

  The present invention provides isoindolinone and pyrrolopyridinone derivatives, as well as their compositions and methods of use, that inhibit the activity of the serine/threonine kinase, Akt, and are useful in the treatment of diseases related to the activity of Akt including, for example, cancer and other diseases.

  本发明提供了异吲哚酮和吡咯吡啶酮衍生物，以及它们的组合物和使用方法，这些衍生物抑制丝氨酸/苏氨酸激酶Akt的活性，对于治疗与Akt活性相关的疾病，例如癌症和其他疾病，具有益处。
• Regioselective Access to Vicinal Diamines by Metal‐Free Photosensitized Amidylimination of Alkenes with Oxime Esters
  作者：Yu Zheng、Zhu‐Jun Wang、Zhi‐Peng Ye、Kai Tang、Zhen‐Zhen Xie、Jun‐An Xiao、Hao‐Yue Xiang、Kai Chen、Xiao‐Qing Chen、Hua Yang

  DOI：10.1002/anie.202212292

  日期：2022.11.2

  A metal-free, photosensitized regioselective diamination of alkene is reported. The keys to this advance are: 1) rational design of bifunctional diamination reagent, 2) simultaneous generation of long-lived iminyl radical and transient amidyl radical with significantly differed reactivities, and 3) involvement of photoinduced energy transfer reaction mode.

  报道了烯烃的无金属光敏区域选择性二胺化。这一进展的关键是：1）双功能二胺化试剂的合理设计，2）同时产生具有显着不同反应性的长寿命亚氨基自由基和瞬时酰胺自由基，以及3）光诱导能量转移反应模式的参与。
• [EN] ROCK INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE ROCK ET LEURS UTILISATIONS
  申请人：DIZAL JIANGSU PHARMACEUTICAL CO LTD

  公开号：WO2023226965A1

  公开（公告）日：2023-11-30

  Disclosed herein are compounds of Formula (I), and pharmaceutically acceptable salts thereof, that are useful as ROCK inhibitors. Also disclosed are pharmaceutical compositions comprising a compound of Formula (I), and methods of using such compounds or compositions to treat ROCK-related disorder (e.g., glaucoma).

  本文公开了可用作 ROCK 抑制剂的式 (I) 化合物及其药学上可接受的盐。还公开了包含式（I）化合物的药物组合物，以及使用此类化合物或组合物治疗 ROCK 相关疾病（如青光眼）的方法。
• US8895571B2
  申请人：——

  公开号：US8895571B2

  公开（公告）日：2014-11-25