4-(1,1-二甲基丙基)苯硫酚 | 2396-69-2

• 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: 4-(1,1-二甲基丙基)苯硫酚
• 英文名称: 4-tert-amylthiophenol
• 英文别名: 4-tert-Pentyl-thiophenol；4-(1,1-Dimethylpropyl)-benzenethiol；4-(2-methylbutan-2-yl)benzenethiol
• CAS: 2396-69-2
• 化学式: C₁₁H₁₆S
• 分子量: 180.314
• InChiKey: YJUFLNZGJQSNRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-(1,1-二甲基丙基)苯硫酚 在 盐酸 、 potassium carbonate 、 tin(ll) chloride 作用下， 以 二乙二醇二甲醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 2-Amino-6-[4-(1,1-dimethyl-propyl)-phenylsulfanyl]-benzonitrile
  参考文献：
  名称：

  Selective Inhibitors of Candida albicans Dihydrofolate Reductase: Activity and Selectivity of 5-(Arylthio)-2,4-diaminoquinazolines

  摘要：

  The recent increase in fungal infections, especially among AIDS patients, has resulted in the need for more effective antifungal agents. In our search for such agents, we focused on developing compounds which inhibit fungal dihydrofolate reductase (DHFR). A series of 25 5-(arylthio)-2,4-diaminoquinazolines were synthesized as potentially selective inhibitors of Candida albicans DHFR. The majority of the compounds were potent inhibitors of C. albicans DHFR and much less active against human DHFR. High selectivity, as defined by the ratio of the I-50 values for human and C. albicans DHFR, was achieved by compounds with bulky and rigid 4-substituents in the phenylthio moiety. For example, 5-[(4-morpholinophenyl)thio]-2,4-diaminoquinazoline displayed a selectivity ratio of 540 and was the most selective inhibitor synthesized to date. Substitution in the 2- or 3-position of the 5-phenylthio group provided only marginal selectivity. 6-Substituted-5-[(4-tert-butylphenyl)thio]-2,4-diaminoquinazolines showed potent activity against the C. albicans enzyme but were equally active against human DHFR. Most of the selective compounds were also good inhibitors of C. albicans cell growth, with minimum inhibitory concentration values as low as 0.05 mu g/mL.

  DOI：

  10.1021/jm00018a021
• 作为产物：
  描述：

  叔戊基苯 生成 4-(1,1-二甲基丙基)苯硫酚
  参考文献：
  名称：

  Meier, Helmut; Luettke, Wolfgang, Liebigs Annalen der Chemie, 1981, # 7, p. 1303 - 1333

  摘要：

  DOI：

文献信息

• 3-Thiomorpholin-8-oxo-8<i>H</i>-acenaphtho[1,2-<i>b</i>]pyrrole-9-carbonitrile (S1) Based Molecules as Potent, Dual Inhibitors of B-Cell Lymphoma 2 (Bcl-2) and Myeloid Cell Leukemia Sequence 1 (Mcl-1): Structure-Based Design and Structure−Activity Relationship Studies
  作者：Zhichao Zhang、Guiye Wu、Feibo Xie、Ting Song、Xilong Chang

  DOI：10.1021/jm101181u

  日期：2011.2.24

  discovery of a dual inhibitor of Bcl-2 and Mcl-1, 3-thiomorpholin-8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile (3, S1). Here we report a structure-guided design in combination with structure−activity relationship studies to exploit the difference in the p2 binding pocket of Bcl-2 and Mcl-1, from which a novel dual inhibitor 3-(4-aminophenylthio)-8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile (6h) was

  我们最近描述了Bcl-2和Mcl-1的双重抑制剂3- thiomorpholin -8-oxo-8 H -ac [1,2 - b ]吡咯-9-腈（3，S1）的发现。在这里，我们报告结构指导的设计与结构活性关系研究相结合，以利用Bcl-2和Mcl-1在p2结合口袋中的差异，从而从中获得新型的双重抑制剂3-（4-氨基苯硫基）-8-获得了oxo-8 H -ac [1,2 - b ]吡咯-9-腈（6h），显示出对Mcl-1（5 nM）的IC 50值显着提高，Mcl-1 / Bak破坏潜力更大，并且因此，细胞毒性比3增加了10倍。
• Fragment-based design, synthesis, and biological evaluation of N-substituted-5-(4-isopropylthiophenol)-2-hydroxynicotinamide derivatives as novel Mcl-1 inhibitors
  作者：Zhichao Zhang、Chengwu Liu、Xiangqian Li、Ting Song、Zhiyong Wu、Xiaomeng Liang、Yan Zhao、Xiaoyun Shen、Hongbo Chen

  DOI：10.1016/j.ejmech.2012.12.016

  日期：2013.2

  We have previously reported a nanomolar inhibitor of antiapoptotic Mcl-1 protein, 3-thiomorpholin-8-oxo-8H-acenaphtho [1,2-b] pyrrole-9-carbonitrile (S1). S1 plays its function by binding to the BH3 groove of Mcl-1. Basing on this spacial structural characteristic, we developed a novel class of Mcl-1 inhibitor using fragment-based drug discovery approach. By dissecting S1, we identified the compound

  我们先前已经报道了抗凋亡的Mcl-1蛋白，3-硫吗啡啉8-氧代8H-ac [1,2-b]吡咯9-腈（S1）的纳摩尔抑制剂。S1通过结合到Mcl-1的BH3凹槽发挥其功能。基于这种空间结构特征，我们使用基于片段的药物发现方法开发了一类新型的Mcl-1抑制剂。通过解剖S1，我们鉴定出具有2-羟基吡啶核的化合物4为起始片段。在随后的分子生长中，我们使用了配体效率评估和拟合质量得分来评估片段。新型有效化合物N-苄基-5-（4-异丙基硫代苯酚）-2-羟基烟酰胺（12c），获得结合Mcl-1的IC 50值为54 nM。化合物12c显示出比S1更好的水溶性。
• 6-Substituted-2,3,4,5-Tetrahydro-1H-Benzo[d]Azepines as 5-Ht2c Receptor Agonists
  申请人：Allen John Gordon

  公开号：US20080255092A1

  公开（公告）日：2008-10-16

  The present invention provides 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines of Formula (I) as selective 5-HT2C receptor agonists for the treatment of 5-HT2c associated disorders including obesity, obsessive/compulsive disorder, depression, and anxiety: R6 D R?N—R″R* where R6 is —(CrC3)alkyl-S—(C0-C3)alkyl-R10, —(C1-C3)alkyl-NR11R12, —(CrC3)alkyl-O—R13. and other substituents are as defined in the specification.

  本发明提供了公式（I）的6-取代的2,3,4,5-四氢-1H-苯并[d]氮杂环化合物，作为选择性5-HT2C受体激动剂，用于治疗5-HT2C相关疾病，包括肥胖症、强迫症、抑郁症和焦虑症：R6为—（CrC3）烷基-S—（C0-C3）烷基-R10，—（C1-C3）烷基-NR11R12，—（CrC3）烷基-O—R13，其他取代基如规范中所定义。
• 6-substituted-2,3,4,5-tetrahydro-1H-benzo[d]azepines as 5-HT2C receptor agonists
  申请人：Eli Lilly and Company

  公开号：US07994163B2

  公开（公告）日：2011-08-09

  The present invention provides 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines of Formula (I) as selective 5-HT2C receptor agonists for the treatment of 5-HT2c associated disorders including obesity, obsessive/compulsive disorder, depression, and anxiety: R6 D R?N—R″R* where R6 is —(CrC3)alkyl-S—(C0-C3)alkyl-R10, —(C1-C3)alkyl-NR11R12, —(CrC3)alkyl-O—R13. and other substituents are as defined in the specification.

  本发明提供了式(I)的6-取代2,3,4,5-四氢-1H-苯并[d]氮杂环化合物，作为选择性5-HT2C受体激动剂，用于治疗与5-HT2c相关的疾病，包括肥胖症、强迫/强迫症、抑郁症和焦虑症：R6 D R?N—R″R*，其中R6为—(CrC3)烷基-S—(C0-C3)烷基-R10，—(C1-C3)烷基-NR11R12，—(CrC3)烷基-O—R13。其他取代基如规范中所定义。
• BIO-ELECTRODE COMPOSITION, BIO-ELECTRODE, AND METHOD FOR MANUFACTURING BIO-ELECTRODE
  申请人：Shin-Etsu Chemical Co., Ltd.

  公开号：EP3854303A1

  公开（公告）日：2021-07-28

  A bio-electrode composition contains: (A) a polymer compound containing a repeating unit-a having a structure selected from the group consisting of salts of ammonium, sodium, potassium, and silver formed with any of fluorosulfonic acid, fluorosulfonimide, and N-carbonyl-fluorosulfonamide; and (B) a silicone compound having a polyglycerin structure. This bio-electrode composition is able to form a living body contact layer for a bio-electrode which enable quick signal collection after attachment to skin.

  一种生物电极组合物含有：(A)含有重复单元-a 的聚合物化合物，其结构选自与氟磺酸、氟磺酰亚胺和 N-羰基-氟磺酰胺中的任一种形成的铵、钠、钾和银盐组成的组；以及(B)具有聚甘油结构的硅化合物。这种生物电极组合物能够为生物电极形成活体接触层，使其附着在皮肤上后能够快速收集信号。