5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methyl-1-benzothiophene-2-sulfonamide | 945728-70-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methyl-1-benzothiophene-2-sulfonamide
• CAS: 945728-70-1
• 化学式: C₂₃H₂₂ClN₅O₃S₂
• 分子量: 516.044
• InChiKey: DAHJSVMTLMJKSS-CQSZACIVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• TRIAZOLE DERIVATIVE
  申请人：Ono Naoya

  公开号：US20100041655A1

  公开（公告）日：2010-02-18

  An object of the present invention is to provide a compound having an action of inhibiting binding between S1P and its receptor, Edg-1 (S1P 1 ), and is useful as a pharmaceutical compound. A compound or a pharmaceutically acceptable salt thereof, which compound is represented by the formula below (where A represents an oxygen atom, a sulfur atom, a group represented by Formula —SO—, a group represented by Formula —SO 2 — or the like, R 1 represents a hydrogen atom, an alkyl group having 1-6 carbon atoms, or the like, R 1A represents a hydrogen atom or the like, R 2 represents an alkyl group having 1-6 carbon atoms, a cycloalkyl group having 3-6 carbon atoms, or the like, represents an aryl group, R 4 represents a hydrogen atom or an alkyl group having 1-6 carbon atoms and optionally substituted with a carboxyl group, and R 5 represents an alkyl group having 1-carbon atoms, a cycloalkyl group having 3-8 carbon atoms, an aryl group which is optionally substituted, or the like).

  本发明的目的是提供一种化合物，具有抑制S1P与其受体Edg-1（S1P1）结合的作用，并且可用作制药化合物。该化合物或其药学上可接受的盐，所述化合物由以下公式表示（其中A表示氧原子、硫原子、由公式—SO—表示的基团、由公式—SO2—表示的基团或类似基团，R1表示氢原子、具有1-6个碳原子的烷基或类似基团，R1A表示氢原子或类似基团，R2表示具有1-6个碳原子的烷基、具有3-6个碳原子的环烷基或类似基团，表示芳基基团，R4表示氢原子或具有1-6个碳原子且可选择性地取代羧基的烷基基团，而R5表示具有1个碳原子的烷基基团、具有3-8个碳原子的环烷基、可选择性地取代的芳基基团或类似基团）。
• US8022091B2
  申请人：——

  公开号：US8022091B2

  公开（公告）日：2011-09-20