6-hydroxyhexyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f ][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烯杂卓类
• 英文名称: 6-hydroxyhexyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f ][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
• 英文别名: 6-hydroxyhexyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• 化学式: C₂₅H₂₉ClN₄O₃S
• 分子量: 501.049
• InChiKey: UNDUDUVCURNARG-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  34
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  118
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  6-hydroxyhexyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f ][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 以60.5%的产率得到6-fluorohexyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6Hthieno[3,2-f ][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Thienodiazepine Derivatives as Positron Emission Tomography Imaging Probes for Bromodomain and Extra-Terminal Domain Family Proteins

  摘要：

  DOI：

  10.1021/acs.jmedchem.1c01323
• 作为产物：
  描述：

  (+)-JQ1羧酸 、 1,6-己二醇 在 对甲苯磺酸 作用下， 以 氯仿 为溶剂， 以58.7%的产率得到6-hydroxyhexyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f ][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Thienodiazepine Derivatives as Positron Emission Tomography Imaging Probes for Bromodomain and Extra-Terminal Domain Family Proteins

  摘要：

  DOI：

  10.1021/acs.jmedchem.1c01323

文献信息

• BROMODOMAIN INHIBITORS
  申请人：Tensha Therapeutics, Inc.

  公开号：EP3212654B1

  公开（公告）日：2020-04-08
• TREATMENT OF NUT MIDLINE CARCINOMA
  申请人：Tensha Therapeutics, Inc.

  公开号：US20180193350A1

  公开（公告）日：2018-07-12

  Disclosed herein is a method of treating nuclear protein in testis (NUT) midline carcinoma (NMC) in a subject in need thereof, comprising administering an effective amount of a bromodomain inhibitor, wherein the effective amount can be determined according to the expression levels of CD11b, which monitors responsiveness of the NMC to the bromodomain inhibitor. Also disclosed herein is a method of determining a bromodomain inhibitor treatment regimen in a subject suffering from NMC.
• Design, Synthesis, and Evaluation of Thienodiazepine Derivatives as Positron Emission Tomography Imaging Probes for Bromodomain and Extra-Terminal Domain Family Proteins
  作者：Ping Bai、Yu Lan、Debasis Patnaik、Hao Wang、Yan Liu、Zude Chen、Gengyang Yuan、Sepideh Afshar、Robin Striar、Julia S. Zagaroli、Darcy R. Tocci、Amelia G. Langan、Stephen J. Haggarty、Changning Wang

  DOI：10.1021/acs.jmedchem.1c01323

  日期：2021.10.14