(2.4-bis-benzyloxy-5-isopropyl-phenyl)-[4-(2-dimethylamino-ethyl)-piperazin-1-yl]-methanone | 912545-17-6

• 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: (2.4-bis-benzyloxy-5-isopropyl-phenyl)-[4-(2-dimethylamino-ethyl)-piperazin-1-yl]-methanone
• 英文别名: (2,4-Bis-benzyloxy-5-isopropyl-phenyl)-[4-(2-dimethylamino-ethyl)-piperazin-1-yl]-methanone；[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
• CAS: 912545-17-6
• 化学式: C₃₂H₄₁N₃O₃
• 分子量: 515.696
• InChiKey: KNZSUFZQTAUQLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  38
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  45.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,4-bis(benzyloxy)-5-isopropylbenzoic acid 在 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 生成 (2.4-bis-benzyloxy-5-isopropyl-phenyl)-[4-(2-dimethylamino-ethyl)-piperazin-1-yl]-methanone
  参考文献：
  名称：

  WO2006/109075

  摘要：

  公开号：

文献信息

• DIHYDROXYPHENYL ISOINDOLYLMETHANONES
  申请人：Chessari Gianni

  公开号：US20070259886A1

  公开（公告）日：2007-11-08

  Compounds having the formula (I): and in particular, those of subgenus VIIa are disclosed as inhibits or modulators of the activity of the heat shock protein Hsp90. As such they are useful for treating cancer, particularly hematopoietic tumors of lymphoid or myeloid lineage, prostate cancer, lung cancer, gastrointestinal stromal tumor, breast cancer and melanoma.

  具有公式(I)的化合物，特别是VIIa亚属的化合物，被披露为热休克蛋白Hsp90的抑制剂或调节剂。因此，它们可用于治疗癌症，特别是淋巴或骨髓系的造血肿瘤、前列腺癌、肺癌、胃肠间质瘤、乳腺癌和黑色素瘤。
• Pharmaceutical Compounds
  申请人：Chessari Gianni

  公开号：US20080306054A1

  公开（公告）日：2008-12-11

  The invention provides a compound for use as an inhibitor of Hsp90, the compound having the formula (I): or salts, tautomers, solvates and N-oxides thereof; wherein R 1 is hydroxy or hydrogen; R 2 is hydroxy; methoxy or hydrogen; provided that at least one of R 1 and R 2 is hydroxy; R 3 is selected from hydrogen; halogen; cyano; C 1-5 hydrocarbyl and C 1-5 hydrocarbyloxy; wherein the C 1-5 hydrocarbyl and C 1-5 hydrocarbyloxy moieties are each optionally substituted by one or more substituents selected from hydroxy, halogen, C 1-2 alkoxy, amino, mono- and di-C 1-2 alkylamino, and aryl and heteroaryl groups of 5 to 12 ring members; R 4 is selected from hydrogen; a group —(O) n —R 7 where n is 0 or 1 and R 7 is an acyclic C 1-5 hydrocarbyl group or a monocyclic carbocyclic or heterocyclic group having 3 to 7 ring members; halogen; cyano; hydroxy; amino; and mono- or di-C 1-5 hydrocarbyl-amino, wherein the acyclic C 1-5 hydrocarbyl group and the mono and di-C 1-5 hydrocarbylamino moieties in each instance are optionally substituted by one or more substituents selected from hydroxy, halogen, C 1-2 alkoxy, amino, mono- and di-C 1-2 alkylamino, and aryl and heteroaryl groups of 5 to 12 ring members; or R 3 and R 4 together form a monocyclic carbocyclic or heterocyclic ring of 5 to 7 ring members; and R 5 and R 6 are as defined in the claims.

  本发明提供了一种化合物，用作Hsp90的抑制剂，该化合物具有以下式子（I）或其盐，互变异构体，溶剂合物和N-氧化物；其中，R1是羟基或氢基；R2是羟基，甲氧基或氢基；只要R1和R2中至少有一个是羟基；R3选自氢基，卤素，氰基，C1-5烃基和C1-5烃氧基；其中C1-5烃基和C1-5烃氧基基团均可选择地被一个或多个取代基所取代，所述取代基选自羟基，卤素，C1-2烷氧基，氨基，单烷基和双C1-2烷基氨基以及5至12个环成员的芳基和杂环芳基；R4选自氢基，—（O）n—R7基团，其中n为0或1，R7是一个无环C1-5烃基基团或一个具有3至7个环成员的单环碳环或杂环基团；卤素，氰基，羟基，氨基和单烷基或双C1-5烃基氨基，其中在每种情况下，无环C1-5烃基基团和单烷基和双C1-5烃基氨基基团可选择地被一个或多个取代基所取代，所述取代基选自羟基，卤素，C1-2烷氧基，氨基，单烷基和双C1-2烷基氨基以及5至12个环成员的芳基和杂环芳基；或R3和R4共同形成一个具有5至7个环成员的单环碳环或杂环基团；R5和R6如权利要求所定义。
• Dihydroxyphenyl isoindolymethanones
  申请人：Astex Therapeutics Ltd.

  公开号：US07754725B2

  公开（公告）日：2010-07-13

  Compounds having the formula (I): and in particular, those of subgenus VIIa are disclosed as inhibits or modulators of the activity of the heat shock protein Hsp90. As such they are useful for treating cancer, particularly hematopoietic tumors of lymphoid or myeloid lineage, prostate cancer, lung cancer, gastrointestinal stromal tumor, breast cancer and melanoma.

  具有公式（I）的化合物，特别是属于VIIa亚属的化合物，被披露为热休克蛋白Hsp90的抑制剂或调节剂。因此，它们可用于治疗癌症，特别是淋巴或骨髓系的造血肿瘤、前列腺癌、肺癌、胃肠道平滑肌肿瘤、乳腺癌和黑色素瘤。
• Dihydroxyphenyl isoindolylmethanones
  申请人：Astex Therapeutics, Ltd.

  公开号：US08106057B2

  公开（公告）日：2012-01-31

  This invention provides methods for treating cancer, particularly hematopoietic tumors of lymphoid or myeloid lineage, prostate cancer, lung cancer, gastrointestinal stromal tumor, breast cancer and melanoma, which comprise administering to the mammal a compound, salt, hydrate, tautomer or N-oxide according to formula (I): and in particular, those of subgenus VIIa These compounds inhibit or modulate the activity of the heat shock protein Hsp90.

  该发明提供了治疗癌症的方法，特别是淋巴或骨髓系的造血肿瘤、前列腺癌、肺癌、胃肠道间质瘤、乳腺癌和黑色素瘤的方法，包括向哺乳动物注射公式(I)中的化合物、盐、水合物、互变异构体或N-氧化物，特别是亚属VIIa的化合物。这些化合物抑制或调节热休克蛋白Hsp90的活性。
• US7754725B2
  申请人：——

  公开号：US7754725B2

  公开（公告）日：2010-07-13