5-己炔烟酸 | 306935-31-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-己炔烟酸
• 中文别名: 5-己-炔基烟酸
• 英文名称: 5-(hex-1-ynyl)nicotinic acid
• 英文别名: 5-Hex-1-ynylnicotinic acid；5-hex-1-ynylpyridine-3-carboxylic acid
• CAS: 306935-31-9
• 化学式: C₁₂H₁₃NO₂
• mdl: MFCD00830967
• 分子量: 203.241
• InChiKey: FKWDNFDBDZUPIQ-UHFFFAOYSA-N

物化性质

• 熔点：
  142 °C
• 沸点：
  387.5±27.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  5-己炔烟酸 在 钯 氢气 作用下， 反应 16.0h， 以to provide the title compound as a tan solid (0.493 g)的产率得到5-hexylnicotinic acid
  参考文献：
  名称：

  TETRAHYDROCYCLOPENTA[B]INDOL-3-YL CARBOXYLIC ACID DERIVATIVES USEFUL IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISORDERS

  摘要：

  本发明涉及公式(Ia)的某些(1,2,4-噁二唑-3-基)-1,2,3,4-四氢环戊[b]吲哚-3-基羧酸衍生物及其药学上可接受的盐，其具有有用的药理特性，例如作为S1P1受体的激动剂。本发明还提供了含有本发明化合物的药物组合物以及使用本发明化合物和组合物治疗S1P1相关疾病的方法，例如牛皮癣、类风湿性关节炎、克隆病、移植排斥反应、多发性硬化症、系统性红斑狼疮、溃疡性结肠炎、1型糖尿病、痤疮、微生物感染或疾病和病毒感染或疾病。

  公开号：

  US20100273806A1

文献信息

• [EN] TETRAHYDROCYCLOPENTA[B]INDOL-3-YL CARBOXYLIC ACID DERIVATIVES USEFUL IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISORDERS<br/>[FR] DÉRIVÉS D'ACIDE TÉTRAHYDROCYCLOPENTA[B]INDOL-3-YLCARBOXYLIQUE UTILES DANS LE TRAITEMENT DE TROUBLES AUTO-IMMUNS ET INFLAMMATOIRES
  申请人：ARENA PHARM INC

  公开号：WO2009078983A1

  公开（公告）日：2009-06-25

  The present invention relates to certain (1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydrocyclo-penta[b]indol-3-yl carboxylic acid derivatives of Formula (Ia) and pharmaceutically acceptable salts thereof, which exhibit useful pharmacological properties, for example, as agonists of the S1P1 receptor. Also provided by the present invention are pharmaceutical compositions containing compounds of the invention, and methods of using the compounds and compositions of the invention in the treatment of S1P1 associated disorders, for example, psoriasis, rheumatoid arthritis, Crohn's disease, transplant rejection, multiple sclerosis, systemic lupus erythematosus, ulcerative colitis, type I diabetes, acne, microbial infections or diseases and viral infections or diseases.

  本发明涉及公式（Ia）中的某些（1,2,4-噁二唑-3-基）-1,2,3,4-四氢环-五氢-苯并[b]吲哚-3-基羧酸衍生物及其药学上可接受的盐，该衍生物具有有用的药理特性，例如作为S1P1受体的激动剂。本发明还提供了含有所述化合物的药物组合物，以及使用所述化合物和组合物治疗S1P1相关疾病的方法，例如银屑病、类风湿性关节炎、克罗恩病、移植排斥反应、多发性硬化症、系统性红斑狼疮、溃疡性结肠炎、I型糖尿病、痤疮、微生物感染或疾病以及病毒感染或疾病。
• Low affinity screening method
  申请人：——

  公开号：US20040082079A1

  公开（公告）日：2004-04-29

  A parallel high throughput screening method on a solid support is disclosed that allows the detection of low affinity binding partners, comprising the steps of:(a) providing a library of different ligands;(b) forming a binding matrix comprising the ligands on a solid support by immobilising said ligands on the support; (c) contacting a target of interest with said binding matrix; (d) parallely determining a binding value of the ligand/target interaction for each type of ligand comprised in the binding matrix; (e) selecting those ligands the binding value of which in an immobilised state towards the target exceeds a predetermined threshold; (f) evaluating the affinity of each of the ligands selected in step (e) in a non-immobilised state towards the target; (g) identifying at least one ligand of step (f) as low affinity binding ligand.
• TETRAHYDROCYCLOPENTA[B]INDOL-3-YL CARBOXYLIC ACID DERIVATIVES USEFUL IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISORDERS
  申请人：Jones Robert M.

  公开号：US20100273806A1

  公开（公告）日：2010-10-28

  The present invention relates to certain (1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydrocyclo-penta[b]indol-3-yl carboxylic acid derivatives of Formula (Ia) and pharmaceutically acceptable salts thereof, which exhibit useful pharmacological properties, for example, as agonists of the S1P1 receptor. Also provided by the present invention are pharmaceutical compositions containing compounds of the invention, and methods of using the compounds and compositions of the invention in the treatment of S1P1 associated disorders, for example, psoriasis, rheumatoid arthritis, Crohn's disease, transplant rejection, multiple sclerosis, systemic lupus erythematosus, ulcerative colitis, type I diabetes, acne, microbial infections or diseases and viral infections or diseases.

  本发明涉及公式(Ia)的某些(1,2,4-噁二唑-3-基)-1,2,3,4-四氢环戊[b]吲哚-3-基羧酸衍生物及其药学上可接受的盐，其具有有用的药理特性，例如作为S1P1受体的激动剂。本发明还提供了含有本发明化合物的药物组合物以及使用本发明化合物和组合物治疗S1P1相关疾病的方法，例如牛皮癣、类风湿性关节炎、克隆病、移植排斥反应、多发性硬化症、系统性红斑狼疮、溃疡性结肠炎、1型糖尿病、痤疮、微生物感染或疾病和病毒感染或疾病。