3-({[6-(3-cyclohexylpropoxy)-1-methyl-3,4-dihydro-2-naphthalenyl]methyl}amino)propanoic acid hydrochloride | 847585-15-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-({[6-(3-cyclohexylpropoxy)-1-methyl-3,4-dihydro-2-naphthalenyl]methyl}amino)propanoic acid hydrochloride
• 英文别名: 3-[[6-(3-Cyclohexylpropoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid;hydrochloride
• CAS: 847585-15-3
• 化学式: C₂₄H₃₅NO₃*ClH
• 分子量: 422.008
• InChiKey: CPEYROAUVMQUHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.63
• 重原子数：
  29
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  58.6
• 氢给体数：
  3
• 氢受体数：
  4

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。
• SALT AND CRYSTAL FORM OF COMPOUND HAVING AGONISTIC ACTIVITY TO S1P5 RECEPTOR
  申请人：ONO PHARMACEUTICAL CO.,LTD.

  公开号：US20220289675A1

  公开（公告）日：2022-09-15

  An object of the present invention is to provide a compound with an improved balance of S1P 5 receptor agonist activity with respect to S1P 1 receptor, and a form suitable for drug substances of pharmaceuticals. Provided is Compound I having high S1P 5 receptor-selective agonist activity on the S1P 1 receptor. In addition, the crystal forms of Compound I, the salts of Compound I, and the crystal forms of salts thereof disclosed in the present invention are provided as drug substances of pharmaceuticals.

  本发明的目的是提供一种化合物，其在S1P1受体方面具有改善的S1P5受体激动剂活性平衡，并且适合作为药物物质的形式。提供了化合物I，在S1P1受体上具有高选择性的S1P5受体激动剂活性。此外，本发明还提供了化合物I的晶体形式、化合物I的盐以及其晶体形式，作为药物物质。
• 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。
• Compounds having S1P5 receptor agonistic activity
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：US11198672B2

  公开（公告）日：2021-12-14

  A compound represented by the general formula (V) wherein all the symbols are as defined in the specification, has an improved balance of the agonist activity against the S1P5 receptor relative to the S1P1 receptor, and can thus serve as a therapeutic agent for S1P5-mediated diseases such as schizophrenia and Binswanger's disease and other neurodegenerative diseases.

  通式(V)代表的化合物 相对于 S1P1 受体，该化合物对 S1P5 受体的激动活性具有更好的平衡性，因此可作为 S1P5 介导的疾病（如精神分裂症、宾斯旺格氏病和其他神经退行性疾病）的治疗剂。