5-(2,4-dimethoxyphenyl)-5-oxopentanoic acid | 4654-07-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-(2,4-dimethoxyphenyl)-5-oxopentanoic acid
• 英文别名: 4-(2',4'-Dimethoxybenzoyl)butyric acid；4-(2,4-Dimethoxy-benzoyl)-buttersaeure；5-(2,4-dimethoxy-phenyl)-5-oxo-valeric acid；5-(2,4-Dimethoxy-phenyl)-5-oxo-valeriansaeure；5-(2,4-Dimethoxyphenyl)-5-oxovaleric acid
• CAS: 4654-07-3
• 化学式: C₁₃H₁₆O₅
• mdl: MFCD01104772
• 分子量: 252.267
• InChiKey: UYJUMNIZLCRMCT-UHFFFAOYSA-N

物化性质

• 熔点：
  98-100 °C
• 沸点：
  459.5±35.0 °C(Predicted)
• 密度：
  1.183±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2918990090

反应信息

• 作为反应物：
  描述：

  5-(2,4-dimethoxyphenyl)-5-oxopentanoic acid 在 盐酸 、 amalgamated zinc 作用下， 生成 5-(2,4-二甲氧基苯基)戊酸
  参考文献：
  名称：

  Neighboring Carbon and Hydrogen. XXVIII. Ar₂-6 Participation in Solvolysis of Some ι-Aryl-1-alkyl Bromobenzenesulfonates^1,2

  摘要：

  DOI：

  10.1021/ja01569a033
• 作为产物：
  描述：

  戊二酸酐 、 间苯二甲醚 在 aluminum (III) chloride 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 1.0h， 生成 5-(2,4-dimethoxyphenyl)-5-oxopentanoic acid
  参考文献：
  名称：

  ＩＲＥ−１αインヒビター

  摘要：

  这是一个关于直接抑制肝细胞内胞外信号调节激酶1（IRE-1α）活性的化合物、它们的前药以及药学上可接受的盐的提供的问题。这些化合物由式（A）表示。[R3和R4是H等；Q5〜Q8与它们结合形成苯环并形成苯并环，Q5〜Q8中至少有一个是从N、S和O中选择的杂原子]【选择图】无

  公开号：

  JP2015214548A

文献信息

• IRE-1alpha INHIBITORS
  申请人：MannKind Corporation

  公开号：US20150141424A1

  公开（公告）日：2015-05-21

  Compounds which directly inhibit IRE-1α activity in vitro, prodrugs, and pharmaceutically acceptable salts thereof. Such compounds and prodrugs are useful for treating diseases associated with the unfolded protein response or with regulated IRE1-dependent decay (RIDD) and can be used as single agents or in combination therapies.

  在体外直接抑制IRE-1α活性的化合物、前药及其药学上可接受的盐。这些化合物和前药可用于治疗与未折叠蛋白应答或受调节的IRE1依赖性降解（RIDD）相关的疾病，并可作为单一药物或联合治疗的组合疗法。
• IRE-1A INHIBITORS
  申请人：Fosun Orinove Pharmatech, Inc.

  公开号：EP3799870A1

  公开（公告）日：2021-04-07

  Compounds which directly inhibit IRE-1α activity in vitro, prodrugs, and pharmaceutically acceptable salts thereof. Such compounds and prodrugs are useful for treating diseases associated with the unfolded protein response or with regulated IRE1-dependent decay (RIDD) and can be used as single agents or in combination therapies.

  在体外直接抑制 IRE-1α 活性的化合物、原药及其药学上可接受的盐类。此类化合物和原药可用于治疗与未折叠蛋白反应或受调控的 IRE1 依赖性衰变（RIDD）相关的疾病，并可用作单药或联合疗法。
• IRE-1α inhibitors
  申请人：FOSUN ORINOVE PHARMATECH, INC.

  公开号：US10357475B2

  公开（公告）日：2019-07-23

  Compounds which directly inhibit IRE-1α activity in vitro, prodrugs, and pharmaceutically acceptable salts thereof. Such compounds and prodrugs are useful for treating diseases associated with the unfolded protein response or with regulated IRE1-dependent decay (RIDD) and can be used as single agents or in combination therapies.

  在体外直接抑制 IRE-1α 活性的化合物、原药及其药学上可接受的盐类。此类化合物和原药可用于治疗与未折叠蛋白反应或受调控的 IRE1 依赖性衰变（RIDD）相关的疾病，并可用作单药或联合疗法。
• (Phenylmethoxy)phenyl derivatives of w-oxo- and w-tetrazolylalkanoic acids and related tetrazoles. Synthesis and evaluation as leukotriene D4 receptor antagonists
  作者：Robert D. Dillard、Richard A. Hahn、Doris McCullough、F. Patrick Carr、Lynn E. Rinkema、Carlos R. Roman、Jerome H. Fleisch

  DOI：10.1021/jm00113a014

  日期：1991.9

  Two series of (phenylmethoxy)phenyl compounds derived from the structure of LY163443 were synthesized and evaluated as leukotriene D4 receptor antagonists. In the OMEGA-[(phenylmethoxy)phenyl]-OMEGA-oxoalkanoic acid series, 5-[4-[(4-acetyl-2-ethyl-3-hydroxyphenyl)methoxy]phenyl]-3,3-dimethyl-5-oxopentanoic acid (8) was the most potent antagonist of LTD4-induced contractions of guinea pig ileum (pK(B) of 7.60) and LTD4 pressor response in pithed rats (ED50 of 1.4 mg/kg iv). Replacing the carboxylic acid function with 5-tetrazole gave slightly more potent compounds. In the OMEGA-[5-[[(phenylmethoxy)phenyl]alkyl]tetrazolyl]alkanoic acid series, replacing the carboxylic acid with 5-tetrazole gave compounds that were equally effective in the guinea pig ileum but more potent in vivo against the LTD4 pressor response in rat. The pK(B) value in the guinea pig ileum for 1-[2-hydroxy-3-propyl-4-[[4-[[2-[3-(1H-tetrazol-5-yl)propyl]-2H-tetrazol-5-yl]methyl]phenoxy]methyl]phenyl]ethanone (25) was 7.87 and the ED50 for antagonism of the LTD4 pressor response was 4.0 mg/kg iv. The sodium salts of 8 (9) and 25 (26) given by the iv route of administration antagonized LTD4-induced cardiovascular alterations in anesthetized rat and LTD4-induced bronchoconstriction in guinea pig in a dose-dependent manner. Oral activity was also demonstrated against the LTD4-induced bronchoconstriction in guinea pig.
• Shah; Nargund, Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1947, vol. 15/5 A, p. 19
  作者：Shah、Nargund

  DOI：——

  日期：——