methyl 4-{5-[3-(trifluoromethyl)-4-(2,2,2-trifluoro-1-methylethoxy)phenyl]-1,2,4-oxadiazol-3-yl}-1H-indole-1-carboxylate | 952508-37-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl 4-{5-[3-(trifluoromethyl)-4-(2,2,2-trifluoro-1-methylethoxy)phenyl]-1,2,4-oxadiazol-3-yl}-1H-indole-1-carboxylate
• 英文别名: methyl 4-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
• CAS: 952508-37-1
• 化学式: C₂₂H₁₅F₆N₃O₄
• 分子量: 499.369
• InChiKey: OCUJGHAIFDAPGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  79.4
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  4-{5-[3-(trifluoromethyl)-4-(2,2,2-trifluoro-1-methylethoxy)phenyl]-1,2,4-oxadiazol-3-yl}-1H-indole 、 氯甲酸甲酯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.5h， 生成 methyl 4-{5-[3-(trifluoromethyl)-4-(2,2,2-trifluoro-1-methylethoxy)phenyl]-1,2,4-oxadiazol-3-yl}-1H-indole-1-carboxylate
  参考文献：
  名称：

  Oxadiazole derivatives as S1P1 agonists

  摘要：

  公开号：

  EP2003132B1

文献信息

• HETERO COMPOUND
  申请人：HARADA Hironori

  公开号：US20090076070A1

  公开（公告）日：2009-03-19

  [Problems] To provide a useful compound as an active ingredient for a preventing and/or treating agent for rejection in the transplantation of an organ, bone marrow, or a tissue, an autoimmune disease, or the like, which has an excellent S1P 1 agonist activity. [Means for Solving] Since the compound of the invention has an S1P 1 agonist activity, it is useful as an active ingredient for a treating or preventing agent for a disease caused by unfavorable lymphocytic infiltration, for example, an autoimmune disease such as graft rejection in the transplantation of an organ, bone marrow, or a tissue, a graft-versus-host disease, rheumatic arthritis, multiple sclerosis, systemic lupus erythematosus, a nephrotic syndrome, encephalomeningitis, myasthenia gravis, pancreatitis, hepatitis, nephritis, diabetes, pulmonary disorder, asthma, atopic dermatitis, inflammatory bowel disease, atherosclerosis, ischemia-reperfusion injury, or an inflammatory disease, and further, a disease caused by the abnormal growth or accumulation of cells such as cancer and leukemia.

  [问题] 提供一种有优异S1P1激动剂活性的化合物，作为器官、骨髓或组织移植、自身免疫性疾病等引起的排异的预防和/或治疗剂的有效活性成分。 [解决方法] 由于本发明的化合物具有S1P1激动剂活性，因此可用作治疗或预防由不良淋巴细胞浸润引起的疾病的活性成分，例如器官、骨髓或组织移植的移植排斥、移植物抗宿主病、风湿性关节炎、多发性硬化症、全身性红斑狼疮、肾病综合症、脑脊髓炎、重症肌无力、胰腺炎、肝炎、肾炎、糖尿病、肺部疾病、哮喘、特应性皮炎、炎症性肠病、动脉粥样硬化、缺血再灌注损伤或异常细胞生长或积累引起的癌症和白血病等疾病。
• Hetero compound
  申请人：Astellas Pharma Inc.

  公开号：US07951825B2

  公开（公告）日：2011-05-31

  To provide a useful compound as an active ingredient for a preventing and/or treating agent for rejection in the transplantation of an organ, bone marrow, or a tissue, an autoimmune disease, or the like, which has an excellent S1P1 agonist activity. Since the compound of the invention has an S1P1 agonist activity, it is useful as an active ingredient for a treating or preventing agent for a disease caused by unfavorable lymphocytic infiltration, for example, an autoimmune disease such as graft rejection in the transplantation of an organ, bone marrow, or a tissue, a graft-versus-host disease, rheumatic arthritis, multiple sclerosis, systemic lupus erythematosus, a nephrotic syndrome, encephalomeningitis, myasthenia gravis, pancreatitis, hepatitis, nephritis, diabetes, pulmonary disorder, asthma, atopic dermatitis, inflammatory bowel disease, atherosclerosis, ischemia-reperfusion injury, or an inflammatory disease, and further, a disease caused by the abnormal growth or accumulation of cells such as cancer and leukemia.

  为了提供一种有卓越S1P1激动剂活性的有用化合物作为器官、骨髓或组织移植、自身免疫性疾病等的预防和/或治疗代理的活性成分。由于该发明的化合物具有S1P1激动剂活性，因此它可用作治疗或预防由不利淋巴细胞浸润引起的疾病的活性成分，例如器官、骨髓或组织移植的移植排斥反应、移植物抗宿主病、风湿性关节炎、多发性硬化症、系统性红斑狼疮、肾病综合征、脑膜炎、重症肌无力、胰腺炎、肝炎、肾炎、糖尿病、肺部疾病、哮喘、特应性皮炎、炎症性肠病、动脉粥样硬化、缺血再灌注损伤或炎症性疾病，以及由细胞异常生长或积累引起的癌症和白血病等疾病的活性成分。
• US7678820B2
  申请人：——

  公开号：US7678820B2

  公开（公告）日：2010-03-16
• US7951825B2
  申请人：——

  公开号：US7951825B2

  公开（公告）日：2011-05-31
• Oxadiazole derivatives as S1P1 agonists
  申请人：Astellas Pharma Inc.

  公开号：EP2003132B1

  公开（公告）日：2014-03-05