N,N-diethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine | 1196396-94-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N,N-diethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
• 英文别名: Diethyl({2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl})amine
• CAS: 1196396-94-7
• 化学式: C₁₈H₃₀BNO₃
• mdl: MFCD09746213
• 分子量: 319.252
• InChiKey: VFWYNMQUGAHDAU-UHFFFAOYSA-N

物化性质

• 沸点：
  414.2±30.0 °C(Predicted)
• 密度：
  1.01±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.31
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  30.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N,N-二乙基氯乙胺 、 4-羟基苯硼酸频哪醇酯 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N,N-diethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
  参考文献：
  名称：

  Discovery of a novel class of triazolones as Checkpoint Kinase inhibitors—Hit to lead exploration

  摘要：

  Checkpoint Kinase-1 (Chk1, CHK1, CHEK1) is a Ser/Thr protein kinase that mediates cellular responses to DNA-damage. A novel class of Chk1 inhibitors, triazoloquinolones/triazolones (TZ's) was identified by high throughput screening. The optimization of these hits to provide a lead series is described.

  DOI：

  10.1016/j.bmcl.2010.07.015

文献信息

• AZACARBOLINE DERIVATIVES, PREPARATION METHOD THEREOF AND THERAPEUTIC USE OF SAME
  申请人：Arendt Christopher

  公开号：US20110178053A1

  公开（公告）日：2011-07-21

  The invention relates to novel azacarbonlines having formula (I), wherein: R3, R4 represent independently H; hal; CF 3 ; substituted oxy, optionally substituted alkoxy; optionally substituted amino; substituted carbonyl; optionally substituted carboxyl; optionally substituted amide; sulphur, such as optionally substituted sulphones, sulphoxides or sulphides; linear, branched or cyclic C 1 -C 10 alkyl optionally comprising an optionally substituted heteroatom; optionally substituted linear, branched or cyclic C 2 -C 7 alkenyl; optionally substituted linear or branched C 2 -C 6 alkynyl; optionally substituted aryl or heteroaryl; of which may be optionally substituted; in the form of a base or an acid addition salt. The invention also relates to the use of same in therapeutics for the treatment of cancer and to synthesis methods.

  该发明涉及具有以下结构式(I)的新型氮杂碳链化合物，其中：R3，R4分别独立表示H；卤素；CF3；取代的氧基，可选择取代的烷氧基；可选择取代的氨基；取代的羰基；可选择取代的羧基；可选择取代的酰胺基；硫，例如可选择取代的磺酰基、亚砜基或硫醚基；线性、支链或环状的C1-C10烷基，其中可能包含可选择取代的杂原子；可选择取代的线性、支链或环状的C2-C7烯基；可选择取代的线性或支链的C2-C6炔基；可选择取代的芳基或杂芳基；其中可能是可选择取代的；以碱或酸添加盐的形式存在。该发明还涉及在治疗癌症中使用该化合物以及合成方法。
• SUBSTITUTED IMIDAZOPYR- AND IMIDAZOTRI-AZINES
  申请人：Crew Andrew P.

  公开号：US20090286768A1

  公开（公告）日：2009-11-19

  Fused pyridine-based bicyclic compounds having the structure of Formula I, as defined herein, pharmaceutically acceptable salts thereof, preparation, compositions, and disease treatment therewith. This abstract does not define or limit the invention.

  具有公式I结构的融合吡啶基双环化合物，其药学上可接受的盐，制备、组成和用于治疗疾病。本摘要不定义或限制该发明。
• Substituted imidazopyr- and imidazotri-azines
  申请人：Crew Andrew P.

  公开号：US08481733B2

  公开（公告）日：2013-07-09

  Fused pyridine-based bicyclic compounds having the structure of Formula I, as defined herein, pharmaceutically acceptable salts thereof, preparation, compositions, and disease treatment therewith. This abstract does not define or limit the invention.

  具有以下公式结构的融合吡啶基双环化合物，其药学上可接受的盐，制备方法，组合物以及用于疾病治疗的方法。本摘要不定义或限制发明。
• Discovery of a novel class of triazolones as Checkpoint Kinase inhibitors—Hit to lead exploration
  作者：Vibha Oza、Susan Ashwell、Patrick Brassil、Jason Breed、Chun Deng、Jay Ezhuthachan、Heather Haye、Candice Horn、James Janetka、Paul Lyne、Nicholas Newcombe、Ludo Otterbien、Martin Pass、Jon Read、Sian Roswell、Mei Su、Dorin Toader、Dingwei Yu、Yan Yu、Anna Valentine、Peter Webborn、Ann White、Sonya Zabludoff、Xiaolan Zheng

  DOI：10.1016/j.bmcl.2010.07.015

  日期：2010.9

  Checkpoint Kinase-1 (Chk1, CHK1, CHEK1) is a Ser/Thr protein kinase that mediates cellular responses to DNA-damage. A novel class of Chk1 inhibitors, triazoloquinolones/triazolones (TZ's) was identified by high throughput screening. The optimization of these hits to provide a lead series is described.