2-Methyl-3-(4-pyridylmethylthio)propionic acid N-[2-(1-adamantyl)ethyl]-N-pentylamide | 537705-51-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-Methyl-3-(4-pyridylmethylthio)propionic acid N-[2-(1-adamantyl)ethyl]-N-pentylamide
• 英文别名: 2-Methyl-3-(pyridin-4-ylmethylthio)propionic acid N-[2-(1-adamantyl)ethyl]-N-pentylamide；N-[2-(1-adamantyl)ethyl]-2-methyl-N-pentyl-3-(pyridin-4-ylmethylsulfanyl)propanamide
• CAS: 537705-51-4
• 化学式: C₂₇H₄₂N₂OS
• 分子量: 442.709
• InChiKey: PDGWLEJUYAIDPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  31
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  58.5
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• Tnf-alpha production inhibitors
  申请人：——

  公开号：US20030032623A1

  公开（公告）日：2003-02-13

  A purpose of the present invention is to provide TNF-&agr; production inhibitors being useful as therapeutic agents for autoimmune diseases such as rheumatoid arthritis. Novel compounds having the structure represented by the general formula [1] or salts thereof according to the present invention have excellent TNF-&agr; production inhibitory activities, 1 wherein “A” is —(NR 4 )—, —(CR 5 R 6 )— or —O—, “B” is alkylene or alkenylene, R 1 , R 2 , R 4 , R 5 and R 6 are hydrogen, alkyl, alkenyl, adamantyl or the like, R 3 is aryl or an unsaturated heterocycle, and “X” is oxygen or sulfer respectively.

  本发明的一个目的是提供作为类风湿性关节炎等自身免疫疾病治疗剂有用的TNF-α产生抑制剂。根据本发明具有由通式[1]表示的结构或其盐的新化合物具有出色的TNF-α产生抑制活性， 1 其中“A”为—(NR 4 )—，—(CR 5 R 6 )—或—O—，“B”为烷基或烯烃基，R 1 ，R 2 ，R 4 ，R 5 和R 6 为氢，烷基，烯烃基，金刚烷基或类似物，R 3 为芳基或不饱和杂环，而“X”分别为氧或硫。
• Angiogenesis inhibitor
  申请人：Matsuoka Hidehito

  公开号：US20050014800A1

  公开（公告）日：2005-01-20

  An object of the present invention is to find new pharmacological actions of urea compounds having structure represented by the general formula [1]. The urea compounds having the structure represented by the general formula [1] have excellent angiogenesis inhibitory actions. [wherein “A” is —(NR 4 )—, —(CR 5 R 6 )— or —O—, “B” is alkylene or alkenylene, R 1 , R 2 , R 4 , R 5 and R 6 are hydrogen, alkyl, alkenyl, adamantylalkyl or the like, R 3 is aryl or an unsaturated heterocycle, and X is oxygen or sulfur.]

  本发明的目的是寻找具有一般式[1]所代表的结构的尿素化合物的新的药理作用。具有一般式[1]所代表的结构的尿素化合物具有出色的血管生成抑制作用。[其中“A”是-（NR4）-，-（CR5R6）-或-O-，“B”是烷基或烯基，R1，R2，R4，R5和R6为氢，烷基，烯基，金刚烷基或类似物，R3为芳香族或不饱和杂环，X为氧或硫。]
• TNF-alpha production inhibitors
  申请人：Ban Masakazu

  公开号：US20080182881A1

  公开（公告）日：2008-07-31

  A purpose of the present invention is to provide TNF-α production inhibitors being useful as therapeutic agents for autoimmune diseases such as rheumatoid arthritis. Novel compounds having the structure represented by the general formula [1] or salts thereof according to the present invention have excellent TNF-α production inhibitory activities, wherein A is —(NR 4 )—, —(CR 5 R 6 )— or —O—, B is alkylene or alkenylene, R 1 , R 2 , R 4 , R 5 and R 6 are hydrogen, alkyl, alkenyl, adamantyl or the like, R 3 is aryl or an unsaturated heterocycle, and X is oxygen or sulfer respectively.

  本发明的目的是提供可用作治疗类风湿性关节炎等自身免疫疾病的TNF-α产生抑制剂。根据本发明，具有通式[1]所表示的结构或其盐的新化合物具有出色的TNF-α产生抑制活性，其中A为—(NR4)—、—(CR5R6)—或—O—，B为烷基或烯基烷基，R1、R2、R4、R5和R6为氢、烷基、烯基、金刚烷基或类似物，R3为芳基或不饱和杂环，X分别为氧或硫。
• Angiogenesis inhibitors
  申请人：Matsuoka Hidehito

  公开号：US20080161270A1

  公开（公告）日：2008-07-03

  An object of the present invention is to find new pharmacological actions of urea compounds having structure represented by the general formula [1]. The urea compounds having the structure represented by the general formula [1] have excellent angiogenesis inhibitory actions. [wherein “A” is —(NR 4 )—, —(CR 5 R 6 )— or —O—, “B” is alkylene or alkenylene, R 1 , R 2 , R 4 , R 5 and R 6 are hydrogen, alkyl, alkenyl, adamantylalkyl or the like, R 3 is aryl or an unsaturated heterocycle, and X is oxygen or sulfur.]

  本发明的目的是找到具有一般式[1]所代表的结构的尿素化合物的新药理作用。具有一般式[1]所代表的结构的尿素化合物具有出色的抑制血管生成作用。[其中“A”为—(NR4)—，—(CR5R6)—或—O—，“B”为烷基或烯基，R1、R2、R4、R5和R6为氢、烷基、烯基、脱氢壳聚糖烷基或类似物，R3为芳基或不饱和杂环，X为氧或硫。]
• TNF-ALPHA PRODUCTION INHIBITORS
  申请人：SANTEN PHARMACEUTICAL CO., LTD.

  公开号：EP1302461A1

  公开（公告）日：2003-04-16

  A purpose of the present invention is to provide TNF-α production inhibitors being useful as therapeutic agents for autoimmune diseases such as rheumatoid arthritis. Novel compounds having the structure represented by the general formula [1] or salts thereof according to the present invention have excellent TNF-α production inhibitory activities, wherein "A" is -(NR4)-, -(CR5R6)- or -O-, "B" is alkylene or alkenylene, R1, R2, R4, R5 and R6 are hydrogen, alkyl, alkenyl, adamantyl or the like, R3 is aryl or an unsaturated heterocycle, and "X" is oxygen or sulfer respectively.

  本发明的目的之一是提供可用作类风湿性关节炎等自身免疫性疾病治疗剂的 TNF-α 生成抑制剂。根据本发明，具有通式[1]所代表结构的新型化合物或其盐类具有优异的 TNF-α 生成抑制活性、 其中 "A "是-(NR4)-、-(CR5R6)-或-O-，"B "是亚烷基或烯基，R1、R2、R4、R5和R6是氢、烷基、烯基、金刚烷基或类似物，R3是芳基或不饱和杂环，"X "分别是氧或砜。