5-氨基-24-二氟苯硼酸盐酸盐 | 1218790-76-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-氨基-24-二氟苯硼酸盐酸盐
• 英文名称: (5-amino-2,4-difluorophenyl)boronic acid hydrochloride
• 英文别名: 5-Amino-2,4-difluorophenylboronic acid hydrochloride；(5-amino-2,4-difluorophenyl)boronic acid;hydrochloride
• CAS: 1218790-76-1
• 化学式: C₆H₆BF₂NO₂*ClH
• 分子量: 209.388
• InChiKey: HAKZXGNYHOUDRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.35
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.5
• 氢给体数：
  4
• 氢受体数：
  5

安全信息

• 海关编码：
  2931900090

反应信息

• 作为反应物：
  描述：

  (5-bromo-thiophen-2-yl)(2,4,5-trifluoro-3-methoxy-phenyl)methanone 、 5-氨基-24-二氟苯硼酸盐酸盐 在 四(三苯基膦)钯 、 caesium carbonate 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 以56%的产率得到(5-(3-amino-4,6-difluorophenyl)thiophen-2-yl)(2,4,5-trifluoro-3-methoxyphenyl)methanone
  参考文献：
  名称：

  Highly Potent 17β-HSD2 Inhibitors with a Promising Pharmacokinetic Profile for Targeted Osteoporosis Therapy

  摘要：

  Intracellular elevation of E2 levels in bone by inhibition of 17 beta hydroxysteroid dehydrogenase type 2 (17 beta-HSD2) without affecting systemic E2 levels is an attractive approach for a targeted therapy against osteoporosis, a disease which is characterized by loss of bone mineral density. Previously identified inhibitor A shows high potency on human and mouse 17 beta-HSD2, but poor pharmacokinetic properties when applied perorally in mice. A combinatorial chemistry approach was utilized to synthesize truncated derivatives of A, leading to highly potent compounds with activities in the low nanomolar to picomolar range. Compound 33, comparable to A in terms of inhibitor potency against both human and mouse enzymes, displays high in vitro metabolic stability in human and mouse liver S9 fraction as well as low toxicity and moderate hepatic CYP inhibition. Thus, compound 33 showed a highly improved peroral pharmacokinetic profile in comparison to A, making 33 a promising candidate for further development.

  DOI：

  10.1021/acs.jmedchem.8b01373

文献信息

• [EN] DIHYDROOXADIAZINONES<br/>[FR] DIHYDROOXADIAZINONES
  申请人：BAYER AG

  公开号：WO2019025562A1

  公开（公告）日：2019-02-07

  The present invention provides dihydrooxydiazinone compounds of general formula (I) : in which R1, R2, R3, and R4, are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative diseases, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)的二氢氧二氮酮化合物：其中R1、R2、R3和R4如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防过度增殖性疾病，作为唯一药剂或与其他活性成分组合使用。