7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine | 725699-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: 7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
• 英文别名: 5-(trifluoromethyl)-5,6,7,8-tetrahydro-3,8-diazaindolizine；7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
• CAS: 725699-19-4
• 化学式: C₇H₈F₃N₃
• mdl: MFCD04969258
• 分子量: 191.156
• InChiKey: YIPHHUWPOZZPOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  29.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine 、 2,4-diacetoxybenzoyl chloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 生成
  参考文献：
  名称：

  Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

  摘要：

  Libraries of nonpurified resorcinol amide derivatives were screened by surface plasmon resonance (SPR) to determine the binding dissociation constant (off-rate, k(d)) for compounds binding to the pyruvate dehydrogenase kinase (PDHK) enzyme. Parallel off-rate measurements against HSP90 and application of structure-based drug design enabled rapid hit to lead progression in a program to identify pan-isoform ATP-competitive inhibitors of PDHK. Lead optimization identified selective sub-100-nM inhibitors of the enzyme which significantly reduced phosphorylation of the E1 alpha subunit in the PC3 cancer cell line in vitro.

  DOI：

  10.1021/acs.jmedchem.6b01478

文献信息

• TETRAHYDROPYRAZOLO [1,5-A] PYRIMIDINE AS ANTI-TUBERCULOSIS COMPOUNDS
  申请人：Alvarez-Ruiz Emilio

  公开号：US20140038989A1

  公开（公告）日：2014-02-06

  A compound of Formula (I) or a pharmaceutically acceptable salt thereof: wherein: R 1 represents a group selected from: i) phenyl optionally substituted with one or two substituents independently selected from Me, OMe, CF 3 , F, Cl and NMe 2 ; furanyl, thiophenyl, pyrrolyl, pyridyl, cyclohexyl or naphthyl, each of which is optionally substituted with one or two substituents independently selected from Me, OMe, CF 3 , F, Cl and NMe 2 ; and iii) benzo[1,3]dioxo5-yl or 2,3-dihydrobenzo[1,4]dioxin-6-yl; R 2 represents CF 3 , C 1-4 alkyl, or CHF 2 ; when R 1 represents optionally substituted furanyl, thiophenyl, pyrrolyl, pyridyl or naphthyl, R 3 represents Et; when R 1 represents optionally substituted cyclohexyl, R 3 represents Et or Me; otherwise R 3 represents Et, Me, Br or OMe, compositions containing them, their use in therapy, for example in the treatment of tuberculosis, and methods for the preparation of such compounds, are provided, together with certain novel compounds.

  提供化合物公式（I）或其药学上可接受的盐：其中：R1代表从以下选择的基团：i）苯基，可选地用一个或两个取代基独立地选自Me，OMe，CF3，F，Cl和NMe2；呋喃基，噻吩基，吡咯基，吡啶基，环己基或萘基，每个基团可选地用一个或两个取代基独立地选自Me，OMe， ，F，Cl和NMe2；和iii）苯并[1,3]二氧杂环戊-5-基或2,3-二氢苯并[1,4]二氧杂环己-6-基；R2代表 ，C1-4烷基或CHF2；当R1代表可选取代的呋喃基，噻吩基，吡咯基，吡啶基或萘基时，R3代表Et；当R1代表可选取代的环己基时，R3代表Et或Me；否则，R3代表Et，Me，Br或OMe，提供包含它们的组合物，它们在治疗中的用途，例如在结核病的治疗中，并提供制备这些化合物的方法，以及某些新化合物。
• WO2023/64588
  申请人：——

  公开号：——

  公开（公告）日：——