3-chloro-4-(cyclopentyloxy)benzonitrile | 1035217-56-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-chloro-4-(cyclopentyloxy)benzonitrile
• 英文别名: 3-chloro-4-cyclopentyloxybenzonitrile
• CAS: 1035217-56-1
• 化学式: C₁₂H₁₂ClNO
• 分子量: 221.686
• InChiKey: ZQECSPNXWGJZNF-UHFFFAOYSA-N

物化性质

• 沸点：
  344.2±22.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 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：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-chloro-4-(cyclopentyloxy)benzonitrile 在 aluminum (III) chloride 、 lithium aluminium tetrahydride 、 盐酸 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 19.5h， 以11%的产率得到(3-chloro-4-(cyclopentyloxy)phenyl)methanaminium chloride
  参考文献：
  名称：

  A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066

  摘要：

  Recently we reported the discovery of a potent and selective CK2 alpha inhibitor CAM4066. This compound inhibits CK2 activity by exploiting a pocket located outside the ATP binding site (alpha D pocket). Here we describe in detail the journey that led to the discovery of CAM4066 using the challenging fragment linking strategy. Specifically, we aimed to develop inhibitors by linking a high-affinity fragment anchored in the alD site to a weakly binding warhead fragment occupying the ATP site. Moreover, we describe the remarkable impact that molecular modelling had on the development of this novel chemical tool. The work described herein shows potential for the development of a novel class of CK2 inhibitors. (C) 2017 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2017.04.037
• 作为产物：
  描述：

  溴代环戊烷 、 3-氯-4-羟基苯甲腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以89%的产率得到3-chloro-4-(cyclopentyloxy)benzonitrile
  参考文献：
  名称：

  A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066

  摘要：

  Recently we reported the discovery of a potent and selective CK2 alpha inhibitor CAM4066. This compound inhibits CK2 activity by exploiting a pocket located outside the ATP binding site (alpha D pocket). Here we describe in detail the journey that led to the discovery of CAM4066 using the challenging fragment linking strategy. Specifically, we aimed to develop inhibitors by linking a high-affinity fragment anchored in the alD site to a weakly binding warhead fragment occupying the ATP site. Moreover, we describe the remarkable impact that molecular modelling had on the development of this novel chemical tool. The work described herein shows potential for the development of a novel class of CK2 inhibitors. (C) 2017 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2017.04.037

文献信息

• ANDROGEN MODULATORS
  申请人：Hu Lain-Yen

  公开号：US20100048517A1

  公开（公告）日：2010-02-25

  The present invention is directed to a new class of 4-cycloalkoxy benzonitriles and to their use as androgen receptor modulators. Other aspects of the invention are directed to the use of these compounds to decrease excess sebum secretions and to stimulate hair growth.

  本发明涉及一种新的4-环烷氧基苯甲腈类化合物，以及它们作为雄激素受体调节剂的用途。本发明的其他方面涉及使用这些化合物来减少多余的皮脂分泌和刺激头发生长。
• 2H-CHROMENE COMPOUND AND DERIVATIVE THEREOF
  申请人：Harada Hironori

  公开号：US20120178735A1

  公开（公告）日：2012-07-12

  Provided is a 2H-chromene compound or a derivative thereof which has an excellent S1P1 agonist action. The 2H-chromene compound or derivative is particularly useful for preventing and/or treating a disease induced by undesirable lymphocyte infiltration or a disease induced by abnormal proliferation or accumulation of cells.

  提供了一种2H-色烯化合物或其衍生物，具有优异的S1P1激动剂作用。该2H-色烯化合物或衍生物特别适用于预防和/或治疗由不良淋巴细胞浸润引起的疾病或由细胞异常增殖或堆积引起的疾病。
• 2H-CHROMENE DERIVATIVES AS STIMULATORS OF SPHINGOSINE 1-PHOSPHATE RECEPTOR
  申请人：Astellas Pharma Inc.

  公开号：EP2354134B1

  公开（公告）日：2016-02-24
• US7670613B2
  申请人：——

  公开号：US7670613B2

  公开（公告）日：2010-03-02
• US7834039B2
  申请人：——

  公开号：US7834039B2

  公开（公告）日：2010-11-16