2-羟基-D-谷氨酸 | 708275-58-5

• 物质功能分类: 有机原料 - 含氮基化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-羟基-D-谷氨酸
• 中文别名: N-(2,4-二溴苯基)-N'-[(4S，5S)-2,2-二甲基-4-苯基-1,3-二恶烷-5-基]-脲
• 英文名称: JNJ10397049
• 英文别名: N-(2,4-dibromophenyl)-N'-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea；Urea, N-(2,4-dibromophenyl)-N'-((4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-；1-(2,4-dibromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
• CAS: 708275-58-5
• 化学式: C₁₉H₂₀Br₂N₂O₃
• 分子量: 484.187
• InChiKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N

物化性质

• 溶解度：
  在 DMSO 中溶解度为 100 mM，在乙醇中溶解度为 100 mM

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  59.6
• 氢给体数：
  2
• 氢受体数：
  3

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  (4S,5S)-2,2-二甲基-4-苯基-1,3-二恶烷-5-胺	(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-amine	35019-66-0	C12H17NO2	207.272

反应信息

• 作为产物：
  描述：

  2,4-二溴异氰酸苯酯 、 (4S,5S)-2,2-二甲基-4-苯基-1,3-二恶烷-5-胺 以 正戊烷 为溶剂， 反应 2.0h， 生成 2-羟基-D-谷氨酸
  参考文献：
  名称：

  Novel substituted 4-phenyl-[1,3]dioxanes: potent and selective orexin receptor 2 (OX2R) antagonists

  摘要：

  Orexins, also termed hypocretins, consist of two neuropeptide agonists (orexin A and B) interacting with two known G-protein coupled receptors (OX1R and OX2R). In addition to other biological functions, the orexin-2 receptor is thought to be an important modulator of sleep and wakefulness. Herein we describe a series of novel, selective OX2R antagonists consisting of substituted 4-phenyl-[1,3]dioxanes. One such antagonist is compound 9, 1-(2,4-dibromo-phenyl)-3-((4S,5s)-2,2-dimethyl-4-phenyl[1,3]dioxan-5-yl)-urea, which is bound by the OX2R with a pK(i) of 8.3, has a pK(b) of 7.9, and is 600-fold selective for the OX2R over the OX1R. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.032

文献信息

• [EN] HETEROCYLIC COMPOUNDS AS ANTAGONISTS OF THE OREXIN RECEPTORS<br/>[FR] COMPOSÉS HÉTÉROCYLIQUES EN TANT QU'ANTAGONISTES DES RÉCEPTEURS D'OREXINE
  申请人：ORGANON NV

  公开号：WO2011061318A1

  公开（公告）日：2011-05-26

  The present invention relates to a heterocyclic derivative according to formula (I) wherein the variables are defined as in the specification, or to a pharmaceutically acceptable salt or solvate thereof. The present invention also relates to a pharmaceutical composition comprising said heterocyclic derivatives and to their use in therapy, for instance in the treatment or prevention of disorders or diseases influenced by modulation of orexins, such as sleep disorders.

  本发明涉及一种杂环衍生物，其化学式为（I），其中变量如规范中所定义，或其药学上可接受的盐或溶剂，本发明还涉及包括所述杂环衍生物的药物组合物，以及它们在治疗中的使用，例如在调节促食素影响的紊乱或疾病的治疗或预防中，如睡眠障碍。
• [EN] SUBSTITUTED 4-PHENYL-[1,3]-DIOXANES<br/>[FR] 4-PHENYL-[1,3]-DIOXANES SUBSTITUES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2004052876A1

  公开（公告）日：2004-06-24

  Urea-containing, substituted 4-phenyl-[1,3]-dioxanes, methods of manufacturing them, compositions containing them, and methods of using them to treat, for example, obesity or a sleep/wake disorder mediated by orexin-2 are described.

  本文描述了含尿素、取代的4-苯基-[1,3]-二氧杂环戊烷类化合物的制备方法、含有这些化合物的组合物，以及利用它们治疗肥胖或由促觉醒素-2介导的睡眠/清醒障碍的方法。
• HETEROCYCLIC DERIVATIVES
  申请人：Bingham Matilda Jane

  公开号：US20120258957A1

  公开（公告）日：2012-10-11

  The present invention relates to a heterocyclic derivative according to formula I wherein the variables are defined as in the specification, or to a pharmaceutically acceptable salt or solvate thereof. The present invention also relates to a pharmaceutical composition comprising said heterocyclic derivatives and to their use in therapy, for instance in the treatment or prevention of disorders or diseases influenced by modulation of orexins, such as sleep disorders.

  本发明涉及公式I所示的杂环衍生物，其中变量如规范中所定义，或其药学上可接受的盐或溶剂。本发明还涉及包含所述杂环衍生物的制药组合物，以及它们在治疗中的使用，例如在调节促进睡眠的荷尔蒙方面影响的疾病或疾病的治疗或预防。
• Kits for determining the interaction of a test compound with two associated receptors
  申请人：Dimerix Bioscience Pty.Ltd.

  公开号：EP2605015A1

  公开（公告）日：2013-06-19

  A kit for determining whether and/or the extent to which a test compound interacts with a second receptor when the second receptor is associated with a first receptor, the first receptor being different from the second receptor, the kit comprising: (i) a first receptor coupled to a first reporter component; (ii) an interacting group coupled to a second reporter component; and (iii) a second receptor capable of associating with the interacting group, wherein proximity of the first and second reporter components generates a signal; wherein the test compound is capable of modulating the association of the interacting group with the second receptor by interacting with the second receptor, either alone, or simultaneously with the first receptor. A kit for screening a test compound for selective activity against a heterodimer of a first receptor and a second receptor, the kit comprising: (a) said test compound at increasing concentrations and (b) a system comprising: (i) a first receptor coupled to a first reporter component; ii) an interacting group coupled to a second reporter component; and iii) a second receptor, wherein the second receptor is different from the first receptor; the second receptor capable of associating with the interacting group, wherein proximity of the first and second reporter components generates a signal; wherein the test compound is capable of modulating the association of the interacting group with the second receptor by interacting with the second receptor, either alone, or simultaneously with the first receptor; wherein the signal is a determination of whether said test compound modulates said association of the interacting group with the second receptor at each concentration to produce a dose-response curve; and wherein a Hill slope of the dose-response curve in excess of 1 indicates interaction of the test compound with the hetero-dimer.

  一种试剂盒，用于确定当第二受体与第一受体相关联时，测试化合物是否和/或在多大程度上与第二受体相互作用，第一受体不同于第二受体，该试剂盒包括(i)与第一报告元件耦合的第一受体；(ii)与第二报告元件耦合的相互作用基团；和(iii)能够与相互作用基团结合的第二受体，其中第一和第二报告元件的接近产生信号；其中测试化合物能够通过单独或同时与第二受体相互作用来调节相互作用基团与第二受体的结合。 一种试剂盒，用于筛选对第一受体和第二受体的异二聚体具有选择性活性的受试化合物，该试剂盒包括：(a)浓度不断升高的所述受试化合物和(b)一个系统，该系统包括：(i) 与第一报告元件耦合的第一受体； (ii) 与第二报告元件耦合的相互作用基团；以及 (iii) 第二受体，其中第二受体不同于第一受体；第二受体能够与相互作用基团结合，其中第一和第二报告元件的接近会产生信号；其中，测试化合物能够通过单独或同时与第二受体相互作用，调节相互作用基团与第二受体的关联；其中，信号是确定所述测试化合物是否在每个浓度下调节所述相互作用基团与第二受体的关联，以产生剂量-反应曲线；其中，剂量-反应曲线的希尔斜率超过 1 表明测试化合物与异源二聚体相互作用。
• Substituted 4-phenyl-[1,3]-dioxanes
  申请人：——

  公开号：US20040147593A1

  公开（公告）日：2004-07-29

  Urea-containing, substituted 4-phenyl-[1,3]-dioxanes, methods of manufacturing them, compositions containing them, and methods of using them to treat, for example, obesity or a sleep/wake disorder mediated by orexin-2 are described.

  描述了含脲、取代的 4-苯基-[1,3]-二氧杂环戊烷、制造它们的方法、含有它们的组合物以及使用它们治疗肥胖症或由奥曲肽-2 介导的睡眠/觉醒障碍等疾病的方法。