N-(2-{3-[2-(3-methylphenyl)ethoxy]phenyl}ethyl)-β-alanine trifluoroacetate | 847582-51-8

• 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: N-(2-{3-[2-(3-methylphenyl)ethoxy]phenyl}ethyl)-β-alanine trifluoroacetate
• 英文别名: 3-[2-[3-[2-(3-Methylphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
• CAS: 847582-51-8
• 化学式: C₂HF₃O₂*C₂₀H₂₅NO₃
• 分子量: 441.447
• InChiKey: HUINPJVJKCUWSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.86
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  95.9
• 氢给体数：
  3
• 氢受体数：
  9

文献信息

• Compound capable of binding s1p receptor and pharmaceutical use thereof
  申请人：Nakade Shinji

  公开号：US20070167425A1

  公开（公告）日：2007-07-19

  A compound having an ability to bind to an S 1 P receptor (particularly EDG-6, preferably EDG-1 and EDG-6), for example, the compound represented by formula (I) of the present invention, a salt thereof, a solvate thereof or a prodrug thereof is useful for prevention and/or treatment of rejection of transplantation, graft-versus-host disease, autoimmune disease, allergic disease and the like. wherein ring A is a cyclic group; ring B is a cyclic group which may have substituent(s); X is a spacer having 1 to 8 atoms in its main chain, etc.; Y is a spacer having 1 to 10 atoms in its main chain, etc.; n is 0 or 1, wherein when n is 0, m is 1 and R 1 is a hydrogen atom or a substituent, and wherein when n is 1, m is 0 or an integer of 1 to 7 and R 1 is a substituent, and wherein m is 2 or more, R 1 s are the same or different.

  一种具有结合S1P受体的能力的化合物（特别是EDG-6，最好是EDG-1和EDG-6），例如本发明的式（I）所表示的化合物，其盐，溶剂合物或前药，对于预防和/或治疗移植排斥，移植物抗宿主病，自身免疫性疾病，过敏性疾病等是有用的。其中，环A是一个环状基团；环B是一个可能具有取代基的环状基团；X是具有1至8个原子的主链的间隔物等；Y是具有1至10个原子的主链的间隔物等；n为0或1，其中当n为0时，m为1且R1是氢原子或取代基，当n为1时，m为0或1至7的整数且R1是取代基，当m为2或更多时，R1相同或不同。
• COMPOUND CAPABLE OF BINDING S1P RECEPTOR AND PHARMACEUTICAL USE THEREOF
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：US20140288034A1

  公开（公告）日：2014-09-25

  A compound having an ability to bind to an S1P receptor and represented by formula (I), a salt thereof, a solvate thereof or a prodrug thereof is useful for prevention and/or treatment of rejection of transplantation, graft-versus-host disease, autoimmune disease, allergic disease and the like: wherein ring A is a cyclic group; ring B is a cyclic group which may have substituent(s); X is a spacer having 1 to 8 atoms in its main chain, etc.; Y is a spacer having 1 to 10 atoms in its main chain, etc.; n is 0 or 1, wherein when n is 0, m is 1 and R 1 is a hydrogen atom or a substituent, and wherein when n is 1, m is 0 or an integer of 1 to 7 and R 1 is a substituent, and wherein m is 2 or more, R 1 s are the same or different.

  具有结合S1P受体能力的化合物，其化学式为（I），其盐、溶剂化物或前药，有助于预防和/或治疗移植排斥、移植物抗宿主病、自身免疫性疾病、过敏性疾病等：其中环A是一个环状基团；环B是一个环状基团，可以有取代基；X是一个具有1到8个原子的主链的间隔物等；Y是一个具有1到10个原子的主链的间隔物等；n为0或1，其中当n为0时，m为1且R1为氢原子或取代基，当n为1时，m为0或1到7的整数且R1为取代基，当m为2或更多时，R1相同或不同。
• Compound capable of binding S1P receptor and pharmaceutical use thereof
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP2883865A1

  公开（公告）日：2015-06-17

  A compound having an ability to bind to an S1P receptor (particularly EDG-6, preferably EDG-1 and EDG-6), for example, the compound represented by formula (I) of the present invention, a salt thereof, a solvate thereof or a prodrug thereof is useful for prevention and/or treatment of rejection of transplantation, graft-versus-host disease, autoimmune disease, allergic disease and the like. wherein ring A is a cyclic group; ring B is a cyclic group which may have substituent(s); X is a spacer having 1 to 8 atoms in its main chain, etc.; Y is a spacer having 1 to 10 atoms in its main chain, etc.; n is 0 or 1, wherein when n is 0, m is 1 and R1 is a hydrogen atom or a substituent, and wherein when n is 1, m is 0 or an integer of 1 to 7 and R1 is a substituent, and wherein m is 2 or more, R1s are the same or different.

  具有与 S1P 受体（特别是 EDG-6，优选 EDG-1 和 EDG-6）结合能力的化合物，例如本发明式 (I) 所代表的化合物、其盐、其溶液或其原药，可用于预防和/或治疗移植排斥反应、移植物抗宿主疾病、自身免疫性疾病、过敏性疾病等。 其中，环 A 是环状基团；环 B 是可具有取代基的环状基团；X 是在其主链中具有 1 至 8 个原子的间隔物等；Y 是在其主链中具有 1 至 10 个原子的间隔物等；n 是 0 或 1，其中，当 n 是 0 时，m 是 1，R1 是氢原子或取代基，当 n 是 1 时，m 是 0 或 1 至 7 的整数，R1 是取代基，其中，m 是 2 或更多，R1s 相同或不同。
• US7825109B2
  申请人：——

  公开号：US7825109B2

  公开（公告）日：2010-11-02
• US8791159B2
  申请人：——

  公开号：US8791159B2

  公开（公告）日：2014-07-29