AB061 | 833481-57-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: AB061
• 英文别名: 1-tert-butyl-3-(4-aminophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine；3-(4-aminophenyl)-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
• CAS: 833481-57-5
• 化学式: C₁₅H₁₈N₆
• 分子量: 282.348
• InChiKey: HNSLYCQBIRCYFV-UHFFFAOYSA-N

物化性质

• 沸点：
  512.6±45.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  95.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  AB061 在 乙腈 、 水 、 三氟乙酸 作用下， 以 甲酸 、 盐酸 为溶剂， 反应 0.5h， 生成 3-(4-aminophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
  参考文献：
  名称：

  Substituted pyrazolo[3,4-D]pyrimidines as kinase antagonists

  摘要：

  本发明提供了一种新颖的化合物，可用作脂质激酶（如PI3激酶，蛋白酪氨酸激酶和/或蛋白丝氨酸/苏氨酸激酶，如mTOR）的拮抗剂。本发明还提供了使用这些化合物治疗各种疾病的方法。这些化合物包括具有以下式的化合物：其中R1，R2和R36如本文所定义。

  公开号：

  US07585868B2
• 作为产物：
  描述：

  AB059 在 palladium on activated charcoal 、 氢气 作用下， 以 乙醇 为溶剂， 生成 AB061
  参考文献：
  名称：

  A small molecule inhibitor selective for a variant ATP-binding site of the chaperonin GroEL

  摘要：

  The chaperonin GroEL is a megadalton-sized molecular machine that plays an essential role in the bacterial cell assisting protein folding to the native state through actions requiring ATP binding and hydrolysis. A combination of medicinal chemistry and genetics has been employed to generate an orthogonal pair, a small molecule that selectively inhibits ATPase activity of a GroEL ATP-binding pocket variant. An initial screen of kinase-directed inhibitors identified an active pyrazolo-pyrimidine scaffold that was iteratively modified and screened against a collective of GroEL nucleotide pocket variants to identify a cyclopentyl carboxamide derivative, EC3016, that specifically inhibits ATPase activity and protein folding by the GroEL mutant, I493C, involving a side chain positioned near the base of ATP. This orthogonal pair will enable in vitro studies of the action of ATP in triggering activation of GroEL-mediated protein folding and might enable further studies of GroEL action in vivo. The approach originated for studying kinases by Shokat and his colleagues may thus also be used to study large macromolecular machines. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.015

文献信息

• Kinase antagonists
  申请人：Knight A. Zachary

  公开号：US20070293516A1

  公开（公告）日：2007-12-20

  The present invention provides novel compounds that are antagonists of PI3 kinase, PI3 kinase and tryosine kinase, PI3Kinase and mTOR, or PI3Kinase, mTOR and tryosine kinase.

  本发明提供了一种新型化合物，它们是 PI3 激酶、PI3 激酶和酪氨酸激酶、PI3 激酶和 mTOR，或者 PI3 激酶、mTOR 和酪氨酸激酶的拮抗剂。
• PYRAZOLO PYRIMIDINE DERIVATIVES AND METHODS OF USE THEREOF
  申请人：The Regents of the University of California

  公开号：US20160168151A1

  公开（公告）日：2016-06-16

  This invention generally relates to pyrazolo pyrimidine derivatives useful as, inter alia, inhibitors of short chain dehydrogenase/reductase (SDR) family of NAD(P)(H) dependent oxido-reductases. More specifically, the invention relates to pyrazolo pyrimidine derivatives, including derivatives and analogs of SDR inhibitors, pharmaceutical compositions containing derivatives and analogs of SDR inhibitors, methods of making derivatives and analogs of SDR inhibitors and methods of use thereof.

  本发明通常涉及作为短链脱氢酶/还原酶（SDR）家族NAD（P）（H）依赖性氧化还原酶的抑制剂的吡唑嘧啶衍生物。更具体地，本发明涉及吡唑嘧啶衍生物，包括SDR抑制剂的衍生物和类似物，含有SDR抑制剂的衍生物和类似物的制药组合物，制备SDR抑制剂的衍生物和类似物的方法以及其使用方法。
• KINASE ANTAGONISTS
  申请人：KNIGHT ZACHARY A.

  公开号：US20100009963A1

  公开（公告）日：2010-01-14

  The present invention provides novel compounds that are antagonists of PI3 kinase, PI3 kinase and tyrosine kinase, PI3 kinase and mTOR, or PI33 kinase, mTOR and tyrosine kinase.

  本发明提供了一些新型化合物，它们是PI3激酶、PI3激酶和酪氨酸激酶、PI3激酶和mTOR、或PI3激酶、mTOR和酪氨酸激酶的拮抗剂。
• Pyrazolo Pyrimidine Derivatives and Methods of Use Thereof
  申请人：Tanaka Masahiro

  公开号：US20120065154A1

  公开（公告）日：2012-03-15

  This invention generally relates to pyrazolo pyrimidine derivatives useful as, inter alia, inhibitors of short chain dehydrogenase/reductase (SDR) family of NAD(P)(H) dependent oxido-reductases. More specifically, the invention relates to pyrazolo pyrimidine derivatives, including derivatives and analogs of SDR inhibitors, pharmaceutical compositions containing derivatives and analogs of SDR inhibitors, methods of making derivatives and analogs of SDR inhibitors and methods of use thereof.

  本发明通常涉及吡唑并嘧啶衍生物，可用作短链脱氢酶/还原酶（SDR）家族的NAD（P）（H）依赖性氧化还原酶的抑制剂等。更具体地，本发明涉及吡唑并嘧啶衍生物，包括SDR抑制剂的衍生物和类似物，含有SDR抑制剂的衍生物和类似物的制药组合物，制备SDR抑制剂的衍生物和类似物的方法以及使用它们的方法。
• Kinase Antagonists
  申请人：Knight Zachary A.

  公开号：US20110301144A1

  公开（公告）日：2011-12-08

  The present invention provides novel compounds that are antagonists of PI3 kinase, PI3 kinase and tyrosine kinase, PI3 kinase and mTOR, or PI33 kinase, mTOR and tyrosine kinase.

  本发明提供了一种新型化合物，它们是PI3激酶、PI3激酶和酪氨酸激酶、PI3激酶和mTOR或PI33激酶、mTOR和酪氨酸激酶的拮抗剂。