methyl 2-chloro-5-[3-(2-fluoro-4-(5-phenylpentyloxy)phenyl)propanoylamino]benzoic acid | 475596-86-2

• 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: methyl 2-chloro-5-[3-(2-fluoro-4-(5-phenylpentyloxy)phenyl)propanoylamino]benzoic acid
• 英文别名: 2-Chloro-5-[3-[2-fluoro-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
• CAS: 475596-86-2
• 化学式: C₂₇H₂₇ClFNO₄
• 分子量: 483.967
• InChiKey: BYJGXJDRJQSBJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  34
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  5

文献信息

• Carboxylic acid derivatives and pharmaceutical compositions comprising the same as an active ingredient
  申请人：Seko Takuya

  公开号：US20070088027A1

  公开（公告）日：2007-04-19

  Compounds represented by formula (I), prodrugs thereof and salts thereof, and pharmaceutical compositions comprising the same as an active ingredient (wherein each symbol has the meaning as defined in the specification.). Because of having an EDG-1 agonism, the compounds represented by formula (I) are useful in preventing and/or treating peripheral arterial disease such as arteriosclerosis obliterans, thromboangiitis obliterans, Buerger's disease or diabetic neuropathy, sepsis, angiitis, nephritis, pneumonia, stroke, myocardial infarction, edematous state, atherosclerosis, varicosity such as hemorrhoid, anal fissure or fistula ani, dissecting aneurysm of the aorta, angina, DIC, pleuritis, congestive heart failure, multiple organ failure, bedsore, burn, chronic ulcerative colitis, Crohn's disease, heart transplantation, renal transplantation, dermal graft, liver transplantation, osteoporosis, pulmonary fibrosis, interstitial pneumonia, chronic hepatitis, liver cirrhosis, chronic renal failure, or glomerular sclerosis.

  化学式（I）所代表的化合物，其前体和盐，以及作为活性成分的药物组合物（其中每个符号的含义均如规范中定义）。 由于具有EDG-1激动作用，化学式（I）所代表的化合物在预防和/或治疗外周动脉疾病，如动脉硬化闭塞症、栓塞性血管炎、布尔格病或糖尿病神经病变、败血症、血管炎、肾炎、肺炎、中风、心肌梗死、水肿状态、动脉粥样硬化、痔核、肛裂或肛门瘘、主动脉夹层、心绞痛、DIC、胸膜炎、充血性心力衰竭、多器官衰竭、褥疮、烧伤、慢性溃疡性结肠炎、克罗恩病、心脏移植、肾移植、皮肤移植、肝移植、骨质疏松症、肺纤维化、间质性肺炎、慢性肝炎、肝硬化、慢性肾功能衰竭或肾小球硬化方面具有用途。
• 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。
• CARBOXYLIC ACID DERIVATIVES AND DRUGS CONTAINING THE SAME AS THE ACTIVE INGREDIENT
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP1391199B1

  公开（公告）日：2008-12-10