4-chloromethyl-1-propyl-2-trifluoromethylbenzene | 957206-34-7

• 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: 4-chloromethyl-1-propyl-2-trifluoromethylbenzene
• 英文别名: Benzene, 4-(chloromethyl)-1-propyl-2-(trifluoromethyl)-；4-(chloromethyl)-1-propyl-2-(trifluoromethyl)benzene
• CAS: 957206-34-7
• 化学式: C₁₁H₁₂ClF₃
• 分子量: 236.664
• InChiKey: ZKUUWVXTEXJPCI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-chloromethyl-1-propyl-2-trifluoromethylbenzene 、 ethyl 2-(7-hydroxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate 在 caesium carbonate 作用下， 生成 ethyl 2-(7-(4-propyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate
  参考文献：
  名称：

  Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor

  摘要：

  APD334 was discovered as part of our internal effort to identify potent, centrally available, functional antagonists of the S1P(1) receptor for use as next generation therapeutics for treating multiple sclerosis (MS) and other autoimmune diseases. APD334 is a potent functional antagonist of S1P(1) and has a favorable PK/PD profile, producing robust lymphocyte lowering at relatively low plasma concentrations in several preclinical species. This new agent was efficacious in a mouse experimental autoimmune encephalomyelitis (EAE) model of MS and a rat collagen induced arthritis (CIA) model and was found to have appreciable central exposure.

  DOI：

  10.1021/ml500389m
• 作为产物：
  描述：

  (4-propyl-3-trifluoromethylphenyl)methanol 在 氯化亚砜 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 2.5h， 生成 4-chloromethyl-1-propyl-2-trifluoromethylbenzene
  参考文献：
  名称：

  EP2017263

  摘要：

  公开号：

文献信息

• HETEROARYLAMIDE LOWER CARBOXYLIC ACID DERIVATIVE
  申请人：Machinaga Nobuo

  公开号：US20090324581A1

  公开（公告）日：2009-12-31

  To provide a novel compound which has S1P receptor agonistic activity, exhibits excellent immunosuppressing effect, gives less adverse side effects, and can be orally administered. The invention provides a compound represented by general formula (I) (wherein A is a single bond, —O—, or —CH 2 —; R 1 represents a hydrogen atom or a C 1 -C 6 alkyl group, and V represents any one group selected from among the following groups (1) to (3): (1) -G 1 -, (2) -G 2 -N(R 2 )-G 3 -, and (3) a group represented by formula 2, wherein each of Z 1 and Z 2 represents a hydrogen atom or a C 1 -C 6 alkyl group, Z 3 represents a hydrogen or the like, Q represents —CH 2 —O— or the like, and Y represents a group represented by formula 3, a salt thereof, or a solvate thereof.

  提供一种新型化合物，具有S1P受体激动活性，表现出优异的免疫抑制效果，产生较少的不良副作用，并可口服。本发明提供一种由通式（I）表示的化合物（其中A是单键，-O-或-CH2-；R1表示氢原子或C1-C6烷基基团，V表示从以下组（1）至（3）中选择的任一组：（1）-G1-，（2）-G2-N（R2）-G3-，以及（3）由式2表示的组，其中Z1和Z2分别表示氢原子或C1-C6烷基基团，Z3表示氢或类似物，Q表示-CH2-O-或类似物，Y表示由式3表示的基团，其盐或溶剂化物。
• EP2017263
  申请人：——

  公开号：——

  公开（公告）日：——
• Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor
  作者：Daniel J. Buzard、Sun Hee Kim、Luis Lopez、Andrew Kawasaki、Xiuwen Zhu、Jeanne Moody、Lars Thoresen、Imelda Calderon、Brett Ullman、Sangdon Han、Juerg Lehmann、Tawfik Gharbaoui、Dipanjan Sengupta、Lorene Calvano、Antonio Garrido Montalban、You-An Ma、Carleton Sage、Yinghong Gao、Graeme Semple、Jeff Edwards、Jeremy Barden、Michael Morgan、Weichao Chen、Khawja Usmani、Chuan Chen、Abu Sadeque、Ronald J. Christopher、Jayant Thatte、Lixia Fu、Michelle Solomon、David Mills、Kevin Whelan、Hussien Al-Shamma、Joel Gatlin、Minh Le、Ibragim Gaidarov、Todd Anthony、David J. Unett、Anthony Blackburn、Jaimie Rueter、Scott Stirn、Dominic P. Behan、Robert M. Jones

  DOI：10.1021/ml500389m

  日期：2014.12.11

  APD334 was discovered as part of our internal effort to identify potent, centrally available, functional antagonists of the S1P(1) receptor for use as next generation therapeutics for treating multiple sclerosis (MS) and other autoimmune diseases. APD334 is a potent functional antagonist of S1P(1) and has a favorable PK/PD profile, producing robust lymphocyte lowering at relatively low plasma concentrations in several preclinical species. This new agent was efficacious in a mouse experimental autoimmune encephalomyelitis (EAE) model of MS and a rat collagen induced arthritis (CIA) model and was found to have appreciable central exposure.