5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide mesylate | 1051919-21-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide mesylate
• 英文别名: Luminespib mesylate anhydrous；5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;methanesulfonic acid
• CAS: 1051919-21-1
• 化学式: CH₄O₃S*C₂₆H₃₁N₃O₅
• 分子量: 561.656
• InChiKey: ZMAQNODASNQSRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.63
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  171
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  5-[2,4-二羟基-5-异丙基苯基]-N-乙基-4-[4-(4-吗啉基甲基)苯基]-3-异恶唑甲酰胺 、 甲烷磺酸 在 acetone - water 、 丙酮 、 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide mesylate 、 甲基叔丁基醚 、 Tert-butyl Methyl Ether Acetone 作用下， 以 丙酮 、 水 为溶剂， 反应 41.58h， 以to give 7.18 g (85%) of the title compound as a white, crystalline powder的产率得到5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide mesylate
  参考文献：
  名称：

  ACID ADDITION SALTS, HYDRATES AND POLYMORPHS OF 5-(2,4-DIHYDROXY-5-ISO-PROPYL-PHENYL)-4-(4-MORPHOLIN-4-YLMETHYL-PHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE AND FORMULATIONS COMPROSING THESE FORMS

  摘要：

  本发明涉及5-（2,4-二羟基-5-异丙基苯基）-4-（4-吗啉基甲基苯基）-异恶唑-3-羧酸乙酰胺的新盐形式，特别是其甲磺酸盐、盐酸盐、酒石酸盐、磷酸盐和半富马酸盐；这些盐的晶体形式；5-（2,4-二羟基-5-异丙基苯基）-4-（4-吗啉基甲基苯基）-异恶唑-3-羧酸乙酰胺的多晶型；上述新盐形式的水合物和多晶型；使用上述新盐形式制造治疗Hsp90介导的疾病的药物；使用新盐形式治疗Hsp90介导的疾病的方法；包括这些盐形式的制剂，特别是适用于静脉注射的水溶液；以及装有这些制剂的琥珀色玻璃容器。

  公开号：

  US20120172592A1
• 作为试剂：
  描述：

  5-[2,4-二羟基-5-异丙基苯基]-N-乙基-4-[4-(4-吗啉基甲基)苯基]-3-异恶唑甲酰胺 、 甲烷磺酸 在 acetone - water 、 丙酮 、 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide mesylate 、 甲基叔丁基醚 、 Tert-butyl Methyl Ether Acetone 作用下， 以 丙酮 、 水 为溶剂， 反应 41.58h， 以to give 7.18 g (85%) of the title compound as a white, crystalline powder的产率得到5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide mesylate
  参考文献：
  名称：

  Acid addition salts, hydrates and polymorphs of 5-(2,4-dihydroxy-5-iso-propyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide and formulations comprising these forms

  摘要：

  本发明涉及5-(2,4-二羟基-5-异丙基苯基)-4-(4-吗啡啶-4-基甲基苯基)-异恶唑-3-羧酸乙酰胺的新盐形式，特别是其甲磺酸盐、盐酸盐、酒石酸盐、磷酸盐和半富马酸盐；这些盐的晶体形式；5-(2,4-二羟基-5-异丙基苯基)-4-(4-吗啡啶-4-基甲基苯基)-异恶唑-3-羧酸乙酰胺的多晶形式；上述新盐形式的水合物和多晶形式；利用上述新盐形式制造治疗由Hsp90介导的疾病的药物；使用新盐形式治疗由Hsp90介导的疾病的方法；包括此类盐形式的制剂，特别是适用于静脉注射的水溶性制剂；以及装有这些制剂的琥珀色玻璃容器。

  公开号：

  US08487095B2

文献信息

• Acid Addition Salts, Hydrates and Polymorphs of 5-(2,4-Dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic Acid Ethylamide and Formulations Comprising These Forms
  申请人：Drysdale Martin James

  公开号：US20100093732A1

  公开（公告）日：2010-04-15

  The present invention relates to new salt forms of 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide, in particular the mesylate, hydrochloride, tartrate, phosphate and hemi fumarate salt thereof; to crystalline forms of such salts; to polymorphs of 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide; to hydrates and polymorphs of the new salt forms mentioned above; to the use of the new salt forms mentioned above for the manufacture of a medicament for the treatment of a disorder mediated by Hsp90; to a method for treating a disorder mediated by Hsp90 using the new salt forms; to formulations comprising such salt forms, in particular aqueous solutions suitable for intravenous administration; and to amber glass containers being filled with such formulations.

  本发明涉及5-(2,4-二羟基-5-异丙基苯基)-4-(4-吗啉基甲基苯基)-异噁唑-3-羧酸乙酰胺的新盐形式，特别是其甲磺酸盐、盐酸盐、酒石酸盐、磷酸盐和半富马酸盐；这些盐的晶体形式；5-(2,4-二羟基-5-异丙基苯基)-4-(4-吗啉基甲基苯基)-异噁唑-3-羧酸乙酰胺的多晶型；上述新盐形式的水合物和多晶型；使用上述新盐形式制造治疗Hsp90介导的疾病的药物的用途；使用新盐形式治疗Hsp90介导的疾病的方法；包括这种盐形式的制剂，特别是适用于静脉注射的水溶液；以及装有这种制剂的琥珀色玻璃容器。
• Acid addition salts, hydrates and polymorphs of 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide and formulations comprising these forms
  申请人：Novartis AG

  公开号：US08163747B2

  公开（公告）日：2012-04-24

  The present invention relates to new salt forms of 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide, in particular the mesylate, hydrochloride, tartrate, phosphate and hemi fumarate salt thereof; to crystalline forms of such salts; to polymorphs of 5-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide; to hydrates and polymorphs of the new salt forms mentioned above; to the use of the new salt forms mentioned above for the manufacture of a medicament for the treatment of a disorder mediated by Hsp90; to a method for treating a disorder mediated by Hsp90 using the new salt forms; to formulations comprising such salt forms, in particular aqueous solutions suitable for intravenous administration; and to amber glass containers being filled with such formulations.

  本发明涉及5-(2,4-二羟基-5-异丙基苯基)-4-(4-吗啉基甲基苯基)-异噁唑-3-羧酸乙酰胺的新盐形式，特别是其甲磺酸盐、盐酸盐、酒石酸盐、磷酸盐和半富马酸盐；这些盐的晶体形式；5-(2,4-二羟基-5-异丙基苯基)-4-(4-吗啉基甲基苯基)-异噁唑-3-羧酸乙酰胺的多晶型；上述新盐形式的水合物和多晶型；利用上述新盐形式制造治疗Hsp90介导的疾病的药物；使用新盐形式治疗Hsp90介导的疾病的方法；包括这些盐形式的制剂，特别是适用于静脉注射的水溶液；以及被这些制剂填充的琥珀色玻璃容器。
• WO2008/104595
  申请人：——

  公开号：——

  公开（公告）日：——
• ACID ADDITION SALTS, HYDRATES AND POLYMORPHS OF 5-(2,4-DIHYDROXY-5-ISOPROPYL-PHENYL)-4-(4-MORPHOLIN-4-YLMETHYL-PHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE AND FORMULATIONS COMPRISING THESE FORMS
  申请人：Novartis AG

  公开号：EP2131845A1

  公开（公告）日：2009-12-16
• 5-(2,4-DIHYDROXY-5-ISOPROPYL-PHENYL)-4-(4-MORPHOLIN-4-YLMETHYL-PHENYL)-ISOXAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE MESYLATE, HYDRATES AND POLYMORPHS THEREOF, AND FORMULATIONS COMPRISING THESE FORMS
  申请人：Novartis AG

  公开号：EP2131845B1

  公开（公告）日：2012-04-11