4-chloro-N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)benzenesulfonamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-chloro-N-(1-{5-[(3,4-dichlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)benzenesulfonamide
• 英文别名: 4-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
• 化学式: C₂₄H₂₁Cl₃N₄O₂S₂
• 分子量: 567.9
• InChiKey: KWLGAEAMBJJAQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  111
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• Triazole derivative
  申请人：Ono Naoya

  公开号：US20090131438A1

  公开（公告）日：2009-05-21

  A compound represented by the formula (I) below or a pharmaceutically acceptable salt thereof has an effect of inhibiting binding between S1P and its receptor Edg-1(S1P 1 ), and is useful as a pharmaceutical product. [where A represents a sulfur atom, an oxygen atom, a formula —SO— or a formula —SO 2 —; R 1 represents a hydrogen atom, an alkyl group having 1 to 6 carbon atoms or the like; R 2 represents an alkyl group having 1 to 6 carbon atoms, a cycloalkyl group having 3 to 8 carbon atoms or the like; R 3 represents a hydrogen atom or an alkyl group having 1 to 6 carbon atoms; R 4 represents a hydrogen atom, an alkyl group having 1 to 6 carbon atoms, a phenyl group or the like; R 5 represents a hydrogen atom or an alkyl group having 1 to 6 carbon atoms; and R 6 represents an alkyl group having 1 to 6 carbon atoms, a phenyl group or a substituted phenyl group].

  化合物(I)的化学式如下，或其药物可接受的盐，具有抑制S1P与其受体Edg-1(S1P1)结合的效果，可用作制药产品。[其中A代表硫原子、氧原子、式—SO—或式—SO2—；R1代表氢原子、具有1至6个碳原子的烷基或类似物；R2代表具有1至6个碳原子的烷基、具有3至8个碳原子的环烷基或类似物；R3代表氢原子或具有1至6个碳原子的烷基；R4代表氢原子、具有1至6个碳原子的烷基、苯基或类似物；R5代表氢原子或具有1至6个碳原子的烷基；R6代表具有1至6个碳原子的烷基、苯基或取代苯基。]
• US8022225B2
  申请人：——

  公开号：US8022225B2

  公开（公告）日：2011-09-20