2-异丙氧基苯基-丙烷 | 20946-00-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-异丙氧基苯基-丙烷
• 英文名称: 2-Isopropoxyphenyl-propane
• 英文别名: 2-Propylphenol, isopropyl ether；1-propan-2-yloxy-2-propylbenzene
• CAS: 20946-00-3
• 化学式: C₁₂H₁₈O
• 分子量: 178.274
• InChiKey: LEVJAFQJMRYDEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-异丙氧基苯基-丙烷 在 劳森试剂 、 吡啶 、 aluminum (III) chloride 、 氯化亚砜 、 二甲酰氨基钠 、 四丁基氟化铵 、 sodium hydride 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 氯仿 、 甲苯 、 乙腈 为溶剂， 生成 methyl 1-((4-ethyl-5-(5-(4-isopropoxy-3-propylphenyl)thiazol-2-yl)thiophen-2-yl)methyl)azetidine-3-carboxylate
  参考文献：
  名称：

  Synthesis and SAR of 1,3-thiazolyl thiophene and pyridine derivatives as potent, orally active and S1P3-sparing S1P1 agonists

  摘要：

  We have previously disclosed 1,2,4-oxadiazole derivative 3 as a potent S1P(3)-sparing S1P(1) agonist. Although compound 3 exhibits potent and manageable immunosuppressive efficacy in various in vivo models, recent studies have revealed that its 1,2,4-oxadiazole ring is subjected to enterobacterial decomposition. As provisions for unpredictable issues, a series of alternative compounds were synthesized on the basis of compound 3. Extensive SAR studies led to the finding of 1,3-thiazole 24c with the EC50 value of 3.4 nM for human S1P(1), and over 5800-fold selectivity against S1P(3). In rat on host versus graft reaction (HvGR), the ID50 value of 24c was determined at 0.07 mg/kg. The pharmacokinetics in rat and monkey is also reported. Compared to compound 3, 24c showed excellent stability against enterobacteria. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.067
• 作为产物：
  描述：

  2-碘代丙烷 、 2-正丙基苯酚 生成 2-异丙氧基苯基-丙烷
  参考文献：
  名称：

  Synthesis and SAR of 1,3-thiazolyl thiophene and pyridine derivatives as potent, orally active and S1P3-sparing S1P1 agonists

  摘要：

  We have previously disclosed 1,2,4-oxadiazole derivative 3 as a potent S1P(3)-sparing S1P(1) agonist. Although compound 3 exhibits potent and manageable immunosuppressive efficacy in various in vivo models, recent studies have revealed that its 1,2,4-oxadiazole ring is subjected to enterobacterial decomposition. As provisions for unpredictable issues, a series of alternative compounds were synthesized on the basis of compound 3. Extensive SAR studies led to the finding of 1,3-thiazole 24c with the EC50 value of 3.4 nM for human S1P(1), and over 5800-fold selectivity against S1P(3). In rat on host versus graft reaction (HvGR), the ID50 value of 24c was determined at 0.07 mg/kg. The pharmacokinetics in rat and monkey is also reported. Compared to compound 3, 24c showed excellent stability against enterobacteria. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.067

文献信息

• Nicotinamide Derivatives
  申请人：Blake Tanisha D.

  公开号：US20080146569A1

  公开（公告）日：2008-06-19

  The present invention relates to compounds of formula (I) and pharmaceutically acceptable salts and solvates thereof, wherein the substituents are as defined herein, compositions containing such compounds and the uses of such compounds for the treatment of various diseases and conditions such as asthma.

  本发明涉及公式（I）的化合物及其药用可接受的盐和溶剂化合物，其中取代基如本文所定义，包含这种化合物的组合物以及这种化合物用于治疗各种疾病和状况，如哮喘。
• IDO INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160137595A1

  公开（公告）日：2016-05-19

  There are disclosed compounds of formula (I) that modulate or inhibit the enzymatic activity of indoleamine 2,3-di-oxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  公开了化合物(I)的公式，该化合物调节或抑制吲哚胺2,3-二氧化酶(IDO)的酶活性，含有该化合物的药物组合物以及利用本发明的化合物治疗增生性疾病，如癌症、病毒感染和/或炎症性疾病的方法。
• AMINOIMIDAZOPYRIDAZINES AS KINASE INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP3704118B1

  公开（公告）日：2022-01-12
• US7902373B2
  申请人：——

  公开号：US7902373B2

  公开（公告）日：2011-03-08
• US9765018B2
  申请人：——

  公开号：US9765018B2

  公开（公告）日：2017-09-19