3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridine-3-yl-methoxy)phenoxy]benzonitrile

• 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-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridine-3-yl-methoxy)phenoxy]benzonitrile
• 英文别名: 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile；MK-1107；3-chloro-5-[2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
• 化学式: C₂₀H₁₂Cl₂N₄O₂
• 分子量: 411.247
• InChiKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  83.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridine-3-yl-methoxy)phenoxy]benzonitrile 在 间氯过氧苯甲酸 作用下， 以 溶剂黄146 为溶剂， 反应 3.0h， 以97.9%的产率得到3-chloro-5-[2-chloro-5-(7-oxy-1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
  参考文献：
  名称：

  Development of a Safe and Practical N-Oxidation Procedure Using m-CPBA in Acetic Acid

  摘要：

  A safe and practical procedure for the N-oxidation of pyrazolopyridine 4 using meta-chloroperbenzoic acid (m-CPBA) in acetic acid is described. Key safety experiments are outlined which have led to the development and implementation of this reaction on 28-kg scale in 98% isolated yield.

  DOI：

  10.1021/op100280c
• 作为产物：
  描述：

  tert-butyl 3-{[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]methyl}-1H-pyrazolo[3,4-b]pyridine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridine-3-yl-methoxy)phenoxy]benzonitrile
  参考文献：
  名称：

  HIV reverse transcriptase inhibitors

  摘要：

  具有以下结构的化合物：是HIV逆转录酶抑制剂，其中A、X、Y、Z、R1和R2在此处定义。这些化合物及其药用盐在抑制HIV逆转录酶、预防和治疗HIV感染以及预防、延缓AIDS发病和治疗方面具有用途。这些化合物及其盐可作为药物组成部分，可选择性地与其他抗病毒药物、免疫调节剂、抗生素或疫苗结合使用。

  公开号：

  US20070021442A1

文献信息

• Development of practical syntheses of potent non-nucleoside reverse transcriptase inhibitors
  作者：Jeffrey T. Kuethe、Yong-Li Zhong、Mahbub Alam、Anthony D. Alorati、Gregory L. Beutner、Dongwei Cai、Fred J. Fleitz、Andrew D. Gibb、Amude Kassim、Kathleen Linn、Danny Mancheno、Benjamin Marcune、Philip J. Pye、Jeremy P. Scott、David M. Tellers、Bangping Xiang、Nobuyoshi Yasuda、Jingjun Yin、Ian W. Davies

  DOI：10.1016/j.tet.2009.03.084

  日期：2009.6

  The development of practical and efficient syntheses of the potent non-nucleoside reverse transcriptase inhibitors I and 2 is described. The preparation of I proceeded in four synthetic steps and in 48% overall yield from 3. The long-term synthesis of 2 proceeded in nine synthetic steps and in 47% overall yield from commercially available 2,6-diflurorpyridine. The route to 2 was highlighted by the three-step synthesis of intermediate 22 and the high yielding coupling between 18 and phenol 8. The overall sequence required no chromatography and has successfully been utilized for the manufacture of 2 on large scale. (C) 2009 Published by Elsevier Ltd.
• HIV REVERSE TRANSCRIPTASE INHIBITORS
  申请人：Merck & Co., Inc.

  公开号：EP1910360A2

  公开（公告）日：2008-04-16
• REGULATED BIOCIRCUIT SYSTEMS
  申请人：Obsidian Therapeutics, Inc.

  公开号：US20190192691A1

  公开（公告）日：2019-06-27

  The present invention provides regulatable biocircuit systems. Such systems provide modular and tunable protein expression systems in support of the discovery and development of therapeutic modalities.
• IDENTIFICATION AND TARGETED MODULATION OF GENE SIGNALING NETWORKS
  申请人：CAMP4 THERAPEUTICS CORPORATION

  公开号：US20210254056A1

  公开（公告）日：2021-08-19

  The present invention provides methods and compositions for the evaluation, alteration and/or optimization of gene signaling. Methods and systems are also provided which exploit the information generated in the identification of new targets and non-canonical signaling pathways.
• US7807684B2
  申请人：——

  公开号：US7807684B2

  公开（公告）日：2010-10-05