3-(1-氨基乙基)苯甲酸盐酸盐 | 165949-85-9

• 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: 3-(1-氨基乙基)苯甲酸盐酸盐
• 英文名称: 3-(1-aminoethyl)benzoic acid hydrochloride
• 英文别名: 3-(1-aminoethyl)benzoic acid;hydrochloride
• CAS: 165949-85-9
• 化学式: C₉H₁₁NO₂*ClH
• 分子量: 201.653
• InChiKey: JNHHIGNEAULTBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  63.3
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(1-氨基乙基)苯甲酸盐酸盐 在 4-二甲氨基吡啶 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 20.0h， 生成
  参考文献：
  名称：

  Template-Constrained Cyclic Peptides: Design of High-Affinity Ligands for GPIIb/IIIa

  摘要：

  Although peptides adopt a large ensemble of conformations in aqueous solution, they are generally believed to bind to a receptor in a unique conformation. Thus, there is considerable interest in devising methods to restrict the conformational freedom of peptides. One such approach involves tying the amino and carboxy terminal ends of the peptide onto a semirigid template that will lock the intervening peptide backbone into a single conformer or a family of related conformers. This general strategy has been tested using the tripeptide sequence Arg-Gly-Asp (RGD), which binds with low affinity to the platelet glycoprotein IIb/IIIa (GPIIb/IIIa or alpha(IIb)beta(3)) Mimics of RGD are of interest as antithrombotics because of their ability to inhibit the aggregation of platelets. Prior to this study, other workers (Samanen et al. J. Med. Chem. 1991, 34, 3114-3125) prepared a disulfide-containing cyclic pentapeptide that bound to GPIIb/IIIa with an affinity of approximately 0.1 mu M. NMR analysis of the solution conformation of this peptide suggested that replacing the disulfide-containing portion of the cycle with the amino acid m-(aminomethyl)benzoic acid would lead to a more rigid structure. Indeed, introduction of this template into a cyclic ROD-containing peptide resulted in compounds with high affinity for the receptor. Further, systematic inclusion of additional conformational constraints in the form of N-alpha- and C-alpha-alkyl groups led to a peptide with an affinity of approximately 100 pM for binding to the receptor. This peptide also showed good activity in the platelet aggregation assay at oral doses as low as 0.1 mg/kg.

  DOI：

  10.1021/ja00087a007
• 作为产物：
  描述：

  3-(1-(hydroxyimino)ethyl)benzoic acid 在 palladium 10% on activated carbon 盐酸 、 氢气 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 以94%的产率得到3-(1-氨基乙基)苯甲酸盐酸盐
  参考文献：
  名称：

  [EN] PYRROLO- PYRAZINE DERIVATIVES USEFUL AS INHIBITORS OF ATR KINASE
  [FR] DÉRIVÉS DE PYRROLO-PYRAZINE UTILES EN TANT QU'INHIBITEURS DE L'ATR KINASE

  摘要：

  本发明涉及用作ATR蛋白激酶抑制剂的吡咯吡嗪化合物。该发明还涉及包括本发明化合物的药学上可接受的组合物；使用本发明化合物治疗各种疾病、疾病和症状的方法；制备本发明化合物的方法；用于制备本发明化合物的中间体；以及在体外应用中使用这些化合物的方法，如在生物和病理现象中研究激酶、介导此类激酶的细胞内信号转导途径的研究以及新激酶抑制剂的比较评估。本发明的化合物具有以下结构式I：其中变量如本文所定义。

  公开号：

  WO2011163527A1

文献信息

• [EN] COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE<br/>[FR] COMPOSÉS UTILES COMME INHIBITEURS DE LA KINASE ATR
  申请人：VERTEX PHARMA

  公开号：WO2011143426A1

  公开（公告）日：2011-11-17

  The present invention relates to pyrazine and pyridine compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula I wherein the variables are as defined herein.

  本发明涉及可用于作为ATR蛋白激酶抑制剂的吡嗪和吡啶化合物。本发明还涉及包含本发明化合物的药用可接受组合物；使用本发明化合物治疗各种疾病、障碍和状况的方法；制备本发明化合物的方法；制备本发明化合物的中间体；以及使用化合物进行体外应用的方法，例如研究生物和病理现象中的激酶；研究由这类激酶介导的细胞内信号转导途径；以及比较评估新的激酶抑制剂。本发明的化合物具有式I，其中变量如所定义。
• [EN] PYRROLO- PYRAZINE DERIVATIVES USEFUL AS INHIBITORS OF ATR KINASE<br/>[FR] DÉRIVÉS DE PYRROLO-PYRAZINE UTILES EN TANT QU'INHIBITEURS DE L'ATR KINASE
  申请人：VERTEX PHARMA

  公开号：WO2011163527A1

  公开（公告）日：2011-12-29

  The present invention relates to pyrrolopyrazines compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating of various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula I: wherein the variables are as defined herein.

  本发明涉及用作ATR蛋白激酶抑制剂的吡咯吡嗪化合物。该发明还涉及包括本发明化合物的药学上可接受的组合物；使用本发明化合物治疗各种疾病、疾病和症状的方法；制备本发明化合物的方法；用于制备本发明化合物的中间体；以及在体外应用中使用这些化合物的方法，如在生物和病理现象中研究激酶、介导此类激酶的细胞内信号转导途径的研究以及新激酶抑制剂的比较评估。本发明的化合物具有以下结构式I：其中变量如本文所定义。
• COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE
  申请人：Charrier Jean-Damien

  公开号：US20120046295A1

  公开（公告）日：2012-02-23

  The present invention relates to pyrrolopyrazines compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating of various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula I: wherein the variables are as defined herein.

  本发明涉及一种吡咯吡嗪化合物，其可用作ATR蛋白激酶的抑制剂。本发明还涉及包含本发明化合物的药学上可接受的组合物；使用本发明化合物治疗各种疾病、障碍和病况的方法；制备本发明化合物的过程；制备本发明化合物的中间体；以及在体外应用中使用化合物的方法，例如研究生物和病理现象中的激酶，介导这些激酶的细胞内信号传导途径的研究，以及新的激酶抑制剂的比较评估。本发明化合物的公式为I：其中变量如本文所定义。
• Compounds useful as inhibitors of ATR kinase
  申请人：Charrier Jean-Damien

  公开号：US08623869B2

  公开（公告）日：2014-01-07

  The present invention relates to pyrrolopyrazines compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating of various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula I: wherein the variables are as defined herein.

  本发明涉及一种吡咯吡嗪化合物，其可用作ATR蛋白激酶的抑制剂。本发明还涉及包含本发明化合物的药学上可接受的组合物；使用本发明化合物治疗各种疾病、障碍和病况的方法；制备本发明化合物的过程；制备本发明化合物的中间体；以及在体外应用中使用化合物的方法，例如研究生物和病理现象中的激酶、介导这些激酶的细胞内信号转导途径的研究以及新激酶抑制剂的比较评估。本发明化合物的化学式如下：其中变量的定义如本文所述。
• PYRROLO- PYRAZINE DERIVATIVES USEFUL AS INHIBITORS OF ATR KINASE
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：EP2585468A1

  公开（公告）日：2013-05-01