methyl 1-[3,5-di(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate | 252653-99-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl 1-[3,5-di(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate
• CAS: 252653-99-9
• 化学式: C₁₃H₈F₆N₂O₃
• 分子量: 354.209
• InChiKey: OYANKMYAXNBFHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  64.35
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 1-[3,5-di(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate 、 1-氯-2-硝基-4-三氟甲烷磺酰基苯 在 NaH 作用下， 生成 1-(3,5-Bis-trifluoromethyl-phenyl)-5-(2-nitro-4-trifluoromethanesulfonyl-phenoxy)-1H-pyrazole-3-carboxylic acid methyl ester
  参考文献：
  名称：

  Phosphate mimics and methods of treatment using phosphatase inhibitors

  摘要：

  该发明涉及三氟甲基磺酰和三氟甲基磺酰胺化合物及其生理上可接受的盐和前药。预计这些化合物可以调节与细胞信号传导相关的蛋白酪氨酸酶的活性，特别是蛋白酪氨酸磷酸酶，因此预计在预防和治疗与异常蛋白酪氨酸酶相关的细胞信号传导相关疾病，如癌症、糖尿病、免疫调节、神经退行性疾病、骨质疏松症和传染病方面是有用的。该发明还涉及含有氟甲基磺酰基团的化合物作为磷酸酯类似物的用途。这些类似物可用于抑制、调节或调控细胞中的磷酸结合蛋白的活性。

  公开号：

  US06596772B1

文献信息

• Phosphate mimics and methods of treatment using phosphatease inhibitors
  申请人：Sugen, Inc.

  公开号：US20040138255A1

  公开（公告）日：2004-07-15

  The invention relates to trifluoromethyl sulfonyl and trifluoromethyl sulfonamido compounds and the physiologically acceptable salts and the prodrugs thereof. These compounds are expected to modulate the activity of protein tyrosine enzymes which are related to cellular signal transduction, in particular, protein tyrosine phosphatase, and therefore are expected to be useful in the prevention and treatment of disorders associated with abnormal protein tyrosine enzyme related cellular signal transduction such as cancer, diabetes, immuno-modulation, neurologic degenerative diseases, osteoporosis and infectious diseases. The invention also relates to the use of compounds containing fluoromethyl sulfonyl groups as phosphate mimics. These mimics may be used to inhibit, regulate or modulate the activity of a phosphate binding protein in a cell.

  本发明涉及三氟甲基磺酰和三氟甲基磺酰胺化合物及其生理上可接受的盐和前药。这些化合物预计能够调节与细胞信号转导相关的蛋白酪氨酸酶的活性，特别是蛋白酪氨酸磷酸酶，因此预计在预防和治疗与异常蛋白酪氨酸酶相关的细胞信号转导障碍，如癌症、糖尿病、免疫调节、神经退行性疾病、骨质疏松症和传染病方面有用。本发明还涉及含有氟甲基磺酰基团的化合物作为磷酸酯模拟物的用途。这些模拟物可用于抑制、调节或调节细胞中的磷酸结合蛋白的活性。
• PHOSPHATE MIMICS AND METHODS OF TREATMENT USING PHOSPHATASE INHIBITORS
  申请人：Sugen, Inc.

  公开号：EP1212296A1

  公开（公告）日：2002-06-12
• US6596772B1
  申请人：——

  公开号：US6596772B1

  公开（公告）日：2003-07-22
• [EN] PHOSPHATE MIMICS AND METHODS OF TREATMENT USING PHOSPHATASE INHIBITORS<br/>[FR] MIMETIQUES PHOSPHATES ET PROCEDES DE TRAITEMENT UTILISANT DES INHIBITEURS DE PHOSPHATASE
  申请人：SUGEN INC

  公开号：WO2001016097A1

  公开（公告）日：2001-03-08

  The invention relates to trifluoromethyl sulfonyl and trifluoromethyl sulfonamido compounds and the physiologically acceptable salts and the prodrugs thereof. These compounds are expected to modulate the activity of protein tyrosine enzymes which are related to cellular signal transduction, in particular, protein tyrosine phosphatase, and therefore are expected to be useful in the prevention and treatment of disorders associated with abnormal protein tyrosine enzyme related cellular signal transduction such as cancer, diabetes, immuno-modulation, neurologic degenerative diseases, osteoporosis and infectious diseases. The invention also relates to the use of compounds containing fluoromethyl sulfonyl groups as phosphate mimics. These mimics may be used to inhibit, regulate or modulate the activity of a phosphate binding protein in a cell.