异恶唑[4,5-C]4,5,6,7-四氢吡啶-3-羧酸乙酯盐酸盐 | 912265-91-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 异恶唑[4,5-C]4,5,6,7-四氢吡啶-3-羧酸乙酯盐酸盐
• 英文名称: 4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridine-3-carboxylic acid-ethyl ester hydrochloride
• 英文别名: Ethyl 4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxylate hydrochloride；ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;hydrochloride
• CAS: 912265-91-9
• 化学式: C₉H₁₂N₂O₃*ClH
• 分子量: 232.667
• InChiKey: SLAKBPPVIPODKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  异恶唑[4,5-C]4,5,6,7-四氢吡啶-3-羧酸乙酯盐酸盐 在 lithium hydroxide monohydrate 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-(2,4-bis(benzyloxy)-5-isopropylbenzoyl)-N-(2-chloroethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
  参考文献：
  名称：

  4,5,6,7-Tetrahydro-isoxazolo-[4,5-c]-pyridines as a new class of cytotoxic Hsp90 inhibitors

  摘要：

  Hsp90 is considered an interesting therapeutic target for anticancer drug development. Here we describe a new class of 4,5,6,7-tetrahydro-isoxazolo-[4,5-c]pyridine compounds. A small library of derivatives has been synthesized and investigated. Some reported compounds show interesting properties combining both notable binding to Hsp90 and potent cell growth inhibitory activity. N-5 substitution with a 2,4 resorcinol carboxamide appears crucial for activity. Moreover, a derivative bearing a hydroxamic acid residue bound to C-3 amide portion was found to inhibit both Hsp90 and HDAC6. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.01.056
• 作为产物：
  描述：

  N-乙酰基-4-哌啶酮 在 对甲苯磺酸 盐酸 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 34.0h， 生成 异恶唑[4,5-C]4,5,6,7-四氢吡啶-3-羧酸乙酯盐酸盐
  参考文献：
  名称：

  WO2006/105945

  摘要：

  公开号：
• 作为试剂：
  描述：

  5-acetyl-4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridine-3-carboxylic acid-ethyl ester 、 盐酸 在 乙酸乙酯 、 resultant precipitate 、 异恶唑[4,5-C]4,5,6,7-四氢吡啶-3-羧酸乙酯盐酸盐 作用下， 以 乙醇 、 水 为溶剂， 反应 2.0h， 以8.13 g (27% of theoretical) of the desired product 4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridine-3-carboxylic acid ethyl ester hydrochloride (D) were obtained的产率得到异恶唑[4,5-C]4,5,6,7-四氢吡啶-3-羧酸乙酯盐酸盐
  参考文献：
  名称：

  Substituted 4,5,6,7 -Tetrahydro-Isoxazolo[4,5-C]Pyridine Compounds and Use Thereof for Producing Medicaments

  摘要：

  本发明涉及替代的4,5,6,7-四氢异噁唑[4,5-c]吡啶化合物，其对应于式I，制备这些化合物的方法，含有这些化合物的药物，使用这些化合物制备药物和相关治疗方法。

  公开号：

  US20090076001A1

文献信息

• [EN] BICYCLIC JAK INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE JAK BICYCLIQUES ET LEURS UTILISATIONS
  申请人：INSILICO MEDICINE IP LTD

  公开号：WO2020198583A1

  公开（公告）日：2020-10-01

  Provided herein are compounds of Formulas (I), (II), (III), and (IV) and subformulas thereof, wherein the variables are defined herein. Also provided herein are pharmaceutical compositions comprising a compound of Formula (I), (II), (III), or (IV) and methods of using the compounds, e.g., in the treatment of immune disorders, inflammatory disorders, and cancer.

  本文提供了公式（I）、（II）、（III）和（IV）及其子公式的化合物，其中变量在此处定义。本文还提供了包括公式（I）、（II）、（III）或（IV）化合物的药物组合物，以及使用这些化合物的方法，例如用于治疗免疫紊乱、炎症性疾病和癌症。
• Substituted 4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridine compounds and use thereof for producing medicaments
  申请人：Gruenenthal GmbH

  公开号：US08048879B2

  公开（公告）日：2011-11-01

  The present invention relates to substituted 4,5,6,7-tetrahydro-isoxazolo[4,5-c]pyridine compound corresponding to formula I, methods for producing them, to medicaments containing these compounds, the use of these compounds for producing medicaments and related treatment methods

  本发明涉及代替的4,5,6,7-四氢异噁唑并[4,5-c]吡啶化合物，对应于式I，制备它们的方法，含有这些化合物的药物，使用这些化合物制备药物和相关治疗方法。
• Exploring in vitro and in vivo Hsp90 inhibitors activity against human protozoan parasites
  作者：Giuseppe Giannini、Gianfranco Battistuzzi

  DOI：10.1016/j.bmcl.2014.12.048

  日期：2015.2

  A set of compounds, previously selected as potent Hsp90 alpha inhibitors, has been studied on a panel of human parasites. 5-Aryl-3,4-isoxazolediamide derivatives (1) were active against two protozoa, Trypanosoma brucei rhodesiense and Plasmodium falciparum, with a good tolerability toward cytotoxicity on non-malignant L6 rat myoblast cell line, unlike the 1,5-diaryl,4-carboxamides-1,2,3-triazole derivatives (2) which, while showing a single-digit nM range activity against the same protozoa, were also highly cytotoxic on L6 cells. In a subsequent in vivo study, two isoxazolediamide derivatives, 1a and 1b, were very efficacious on the sleeping sickness-causing agent with a clear parasitaemia during treatment. These data, however, showed that not all protozoa are sensitive to Hsp90 inhibitors, as well as not all Hsp90 inhibitors are equally active on parasites. (C) 2014 Elsevier Ltd. All rights reserved.
• WO2006/105945
  申请人：——

  公开号：——

  公开（公告）日：——
• US8048879B2
  申请人：——

  公开号：US8048879B2

  公开（公告）日：2011-11-01