3-[1-(4-Chloro-benzyl)-5-(2-fluoro-2'-methyl-biphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethyl-propionic acid methyl ester | 862555-24-6

• 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: 3-[1-(4-Chloro-benzyl)-5-(2-fluoro-2'-methyl-biphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethyl-propionic acid methyl ester
• CAS: 862555-24-6
• 化学式: C₃₅H₃₃ClFNO₂
• 分子量: 554.104
• InChiKey: IMZHEJUDJQWAMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.17
• 重原子数：
  40.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  31.23
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-[1-(4-Chloro-benzyl)-5-(2-fluoro-2'-methyl-biphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethyl-propionic acid methyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 4.0h， 生成 3-[1-(4-Chlorobenzyl)-5-(2-Fluoro-2'-Methylbiphenyl-4-Yl)-3-Methyl-1h-Indol-2-Yl]-2,2-Dimethylpropanoic Acid
  参考文献：
  名称：

  Inhibitors of the inducible microsomal prostaglandin E2 synthase (mPGES-1) derived from MK-886

  摘要：

  A series of potent and selective inhibitors of the inducible microsomal PGE(2) synthase (mPGES-1) has been developed based on the indole FLAP inhibitor MK-886. Compounds 23 and 30 inhibit mPGES-1 with potencies in the low nanomolar range and with selectivities of at least 100-fold compared to their inhibition of mPGES-2, thromboxane synthase and binding affinity to FLAP. They also block the production of PGE(2) in cell based assays but with a decreased potency and more limited selectivity compared to the enzyme assays. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.027
• 作为产物：
  描述：

  N-(4-氯苄基)-n-(4-甲氧基苯基)肼盐酸盐 在 palladium diacetate 、 三溴化硼 、 sodium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 叔丁醇 为溶剂， 反应 17.0h， 生成 3-[1-(4-Chloro-benzyl)-5-(2-fluoro-2'-methyl-biphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethyl-propionic acid methyl ester
  参考文献：
  名称：

  Inhibitors of the inducible microsomal prostaglandin E2 synthase (mPGES-1) derived from MK-886

  摘要：

  A series of potent and selective inhibitors of the inducible microsomal PGE(2) synthase (mPGES-1) has been developed based on the indole FLAP inhibitor MK-886. Compounds 23 and 30 inhibit mPGES-1 with potencies in the low nanomolar range and with selectivities of at least 100-fold compared to their inhibition of mPGES-2, thromboxane synthase and binding affinity to FLAP. They also block the production of PGE(2) in cell based assays but with a decreased potency and more limited selectivity compared to the enzyme assays. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.027