1-(4-(Benzyloxy)-5-chloro-2-hydroxyphenyl)ethanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-(Benzyloxy)-5-chloro-2-hydroxyphenyl)ethanone
• 英文别名: 1-(5-chloro-2-hydroxy-4-phenylmethoxyphenyl)ethanone
• 化学式: C₁₅H₁₃ClO₃
• 分子量: 276.71
• InChiKey: UYQDOGWKVWZEKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

文献信息

• Isoxazole compounds as inhibitors of heat shock proteins
  申请人：Vernalis (R&D) Ltd.

  公开号：US11234987B2

  公开（公告）日：2022-02-01

  Isoxazoles of formula (A) or (B) are inhibitors of HSP90 activity, and useful for treatment of, for example cancers: wherein R1, is a group of formula (IA): —Ar1-(Alk1)p-(Z)r-(Alk2)s-Q, wherein in any compatible combination Ar1 is an optionally substituted aryl or heteroaryl radical, Alk1 and Alk2 are optionally substituted divalent C1-C6 alkylene or C2-C6 alkenylene radicals, p, r and s are independently 0 or 1, Z is -0-, —S—, —(C═O)—, —(C═S)—, —SO.sub.2-, —C(═O)O—, —C(═O)NRA—, —C(═S) NRA—, —SO2NRA—, —NRAC(═O)—, —NRASO2— or —NRA— wherein RA is hydrogen or C1-C6 alkyl, and Q is hydrogen or an optionally substituted carbocyclic or heterocyclic radical; R2 is (i) a group of formula (IA) above or (ii) a carboxamide radical; or (iii) a non aromatic carbocyclic or heterocyclic ring wherein a ring carbon is optionally substituted, and/or a ring nitrogen is optionally substituted by a group of formula -(Alk1)p-(Z)r-(Alk2)s-Q wherein Q, Alk1, Alk2, Z, p, r and s are as defined above in relation to group (IA); and R3 is hydrogen, optionally substituted cycloalkyl, cycloalkenyl, C1-C6 alkyl, C1-C6 alkenyl, or C1-C6 alkynyl; or a carboxyl, carboxamide, or carboxyl ester group.

  式（A）或（B）的异噁唑是 HSP90 活性的抑制剂，可用于治疗癌症等： -C(═O)O-、-C(═O)NRA-、-C(═S) NRA-、-SO2NRA-、-NRAC(═O)-、-NRASO2- 或 -NRA-，其中 RA 是氢或 C1-C6 烷基，Q 是氢或任选取代的碳环或杂环基；R2 是 (i) 上式 (IA) 的基团或 (ii) 羧酰胺基；或 (iii) 非芳香碳环或杂环，其中环碳任选被式-(Alk1)p-(Z)r-(Alk2)s-Q 的基团取代，和/或环氮任选被式-(Alk1)p-(Z)r-(Alk2)s-Q 的基团取代，其中 Q、Alk1、Alk2、Z、p、r 和 s 如上文有关基团 (IA) 的定义；和 R3 是氢、任选取代的环烷基、环烯基、C1-C6 烷基、C1-C6 烯基或 C1-C6 烷炔基；或羧基、羧酰胺或羧基酯基团。