6-benzylamino-9-isopropylpurine | 111853-20-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 6-benzylamino-9-isopropylpurine
• 英文别名: 9H-Purin-6-amine, 9-(1-methylethyl)-N-(phenylmethyl)-；N-benzyl-9-propan-2-ylpurin-6-amine
• CAS: 111853-20-4
• 化学式: C₁₅H₁₇N₅
• 分子量: 267.333
• InChiKey: JBLZWJCKPDQCNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-苄氨基嘌呤 、 2-溴丙烷 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 生成 6-benzylamino-9-isopropylpurine
  参考文献：
  名称：

  Docking-Based Development of Purine-like Inhibitors of Cyclin-Dependent Kinase-2

  摘要：

  The cell division cycle is controlled by cyclin-dependent kinases (cdk), which consist of a catalytic subunit (cdk1-cdk8) and a regulatory subunit (cyclin A-H). Purine-like inhibitors of cyclin-dependent kinases have recently been found to be of potential use as anticancer drugs. Rigid and flexible docking techniques were used for analysis of binding mode and design of new inhibitors. X-ray structures of three (ATP, olomoucine, roscovitine) cdk2 complexes were available at the beginning of the study and were used to optimize the docking parameters. The new potential inhibitors were then docked into the cdk2 enzyme, and the enzyme/inhibitor interaction energies were calculated and tested against the assayed activities of cdk1 (37 compounds) and cdk2 (9 compounds). A significant rank correlation between the activity and the rigid docking interaction energy has been found. This implies that (i) the rigid docking can be used as a tool for qualitative prediction of activity and (ii) values obtained by the rigid docking technique into the cdk2 active site can also be used for the prediction of cdk1 activity. While the resulting geometries obtained by the rigid docking are in good agreement with the X-ray data, the flexible docking did not always produce the same inhibitor conformation as that found in the crystal.

  DOI：

  10.1021/jm990506w

文献信息

• INHIBITORS OF HUMAN PHOSPHATIDYLINOSITOL 3-KINASE DELTA
  申请人：Sadhu Chanchal

  公开号：US20120172591A1

  公开（公告）日：2012-07-05

  Methods of inhibiting phosphatidylinositol 3-kinase delta isoform (PI3Kδ) activity, and methods of treating diseases, such as disorders of immunity and inflammation, in which PI3Kδ plays a role in leukocyte function are disclosed. Preferably, the methods employ active agents that selectively inhibit PI3Kδ, while not significantly inhibiting activity of other PI3K isoforms. Compounds are provided that inhibit PI3Kδ activity, including compounds that selectively inhibit PI3Kδ activity. Methods of using PI3Kδ inhibitory compounds to inhibit cancer cell growth or proliferation are also provided. Accordingly, the invention provides methods of using PI3Kδ inhibitory compounds to inhibit PI3Kδ-mediated processes in vitro and in vivo.

  本发明揭示了抑制磷脂酰肌醇3-激酶δ亚型（PI3Kδ）活性的方法，以及治疗免疫和炎症等疾病的方法，其中PI3Kδ在白细胞功能中发挥作用。优选地，这些方法采用能够选择性地抑制PI3Kδ而不显著抑制其他PI3K亚型活性的活性剂。提供了抑制PI3Kδ活性的化合物，包括选择性抑制PI3Kδ活性的化合物。还提供了使用PI3Kδ抑制剂化合物抑制癌细胞生长或增殖的方法。因此，本发明提供了使用PI3Kδ抑制剂化合物在体外和体内抑制PI3Kδ介导的过程的方法。
• INHIBITORS OF HUMAN PHOSPHATIDYLINOSITOL 3-KINASE DELTA
  申请人：SADHU Chanchal

  公开号：US20100152211A1

  公开（公告）日：2010-06-17

  Methods of inhibiting phosphatidylinositol 3-kinase delta isoform (PI3Kδ) activity, and methods of treating diseases, such as disorders of immunity and inflammation, in which PI3Kδ plays a role in leukocyte function are disclosed. Preferably, the methods employ active agents that selectively inhibit PI3Kδ, while not significantly inhibiting activity of other PI3K isoforms. Compounds are provided that inhibit PI3Kδ activity, including compounds that selectively inhibit PI3Kδ activity. Methods of using PI3Kδ inhibitory compounds to inhibit cancer cell growth or proliferation are also provided. Accordingly, the invention provides methods of using PI3Kδ inhibitory compounds to inhibit PI3Kδ-mediated processes in vitro and in vivo.

  本文公开了抑制磷脂酰肌醇3-激酶δ亚型（PI3Kδ）活性的方法，以及治疗免疫和炎症等疾病的方法，其中PI3Kδ在白细胞功能中发挥作用。最好的方法是使用能够选择性抑制PI3Kδ的活性剂，同时不显著抑制其他PI3K亚型的活性。提供了抑制PI3Kδ活性的化合物，包括选择性抑制PI3Kδ活性的化合物。还提供了使用PI3Kδ抑制剂化合物抑制癌细胞生长或增殖的方法。因此，本发明提供了使用PI3Kδ抑制剂化合物在体外和体内抑制PI3Kδ介导的过程的方法。
• Inhibitors of human phosphatidylinositol 3-kinase delta
  申请人：ICOS CORPORATION

  公开号：US10010550B2

  公开（公告）日：2018-07-03

  Methods of inhibiting phosphatidylinositol 3-kinase delta isoform (PI3Kδ) activity, and methods of treating diseases, such as disorders of immunity and inflammation, in which PI3Kδ plays a role in leukocyte function are disclosed. Preferably, the methods employ active agents that selectively inhibit PI3Kδ, while not significantly inhibiting activity of other PI3K isoforms. Compounds are provided that inhibit PI3Kδ activity, including compounds that selectively inhibit PI3Kδ activity. Methods of using PI3Kδ inhibitory compounds to inhibit cancer cell growth or proliferation are also provided. Accordingly, the invention provides methods of using PI3Kδ inhibitory compounds to inhibit PI3Kδ-mediated processes in vitro and in vivo.

  本发明公开了抑制磷脂酰肌醇 3- 激酶δ异构体（PI3Kδ）活性的方法，以及治疗 PI3Kδ 在白细胞功能中发挥作用的疾病（如免疫和炎症紊乱）的方法。优选地，这些方法采用的活性剂可选择性地抑制 PI3Kδ，同时不会明显抑制其他 PI3K 同工酶的活性。提供了抑制 PI3Kδ 活性的化合物，包括选择性抑制 PI3Kδ 活性的化合物。还提供了使用 PI3Kδ 抑制性化合物抑制癌细胞生长或增殖的方法。因此，本发明提供了使用 PI3Kδ 抑制性化合物抑制体外和体内 PI3Kδ 介导过程的方法。
• Alkylation of some 6-substituted purines under interphase catalysis conditions
  作者：N. P. Ramzaeva、I. N. Goncharova、M. Yu. Lidak、Yu. Sh. Gol'dberg、M. V. Shimanskaya

  DOI：10.1007/bf00475484

  日期：1987.1
• RAMZAEVA N. P.; GONCHAROVA I. N.; LIDAK M. YU.; GOLDBERG YU. SH.; SHIMANS+, XIMIYA GETEROTSIKL. SOED.,(1987) N 1, 113-118
  作者：RAMZAEVA N. P.、 GONCHAROVA I. N.、 LIDAK M. YU.、 GOLDBERG YU. SH.、 SHIMANS+

  DOI：——

  日期：——