8-[(4-bromophenyl)sulfanyl]-1,4-dioxaspiro[4.5]decane | 1450723-91-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 8-[(4-bromophenyl)sulfanyl]-1,4-dioxaspiro[4.5]decane
• 英文别名: 8-(4-Bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane；8-(4-bromophenyl)sulfanyl-1,4-dioxaspiro[4.5]decane
• CAS: 1450723-91-7
• 化学式: C₁₄H₁₇BrO₂S
• 分子量: 329.258
• InChiKey: PINSMROFBNXKTH-UHFFFAOYSA-N

物化性质

• 沸点：
  423.9±45.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.23
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  8-[(4-bromophenyl)sulfanyl]-1,4-dioxaspiro[4.5]decane 在 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 以11 g的产率得到4-(4-Bromophenyl)sulfanylcyclohexan-1-one
  参考文献：
  名称：

  SULFONYL DERIVATIVES AS CCR6 INHIBITORS

  摘要：

  The present invention provides new derivatives having the general formula (I), (I) wherein R1, R2, R3, R4, R5, R6, R7, X1, X2, X3, X4, and X5are as defined herein, compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds.

  公开号：

  WO2024121013A1
• 作为产物：
  描述：

  4-羟基环己酮乙二醇缩醛 在 caesium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 8-[(4-bromophenyl)sulfanyl]-1,4-dioxaspiro[4.5]decane
  参考文献：
  名称：

  COMPOUNDS AS CCR6 INHIBITORS

  摘要：

  The present invention provides new derivatives having the general formula (I) wherein R1, R2, R3, R4, R5, R6, R7, X1, X2, X3, X4, and X5are as defined herein, compositions including the compounds, processes of manufacturing the compounds and methods of using the compounds.

  公开号：

  WO2024165453A1

文献信息

• Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT)
  作者：Peter S. Dragovich、Kenneth W. Bair、Timm Baumeister、Yen-Ching Ho、Bianca M. Liederer、Xiongcai Liu、Yongbo Liu、Thomas O’Brien、Jason Oeh、Deepak Sampath、Nicholas Skelton、Leslie Wang、Weiru Wang、Hongxing Wu、Yang Xiao、Po-wai Yuen、Mark Zak、Lei Zhang、Xiaozhang Zheng

  DOI：10.1016/j.bmcl.2013.06.090

  日期：2013.9

  Potent nicotinamide phosphoribosyltransferase (NAMPT) inhibitors containing 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas were identified using structure-based design techniques. The new compounds displayed improved aqueous solubilities, determined using a high-throughput solubility assessment, relative to previously disclosed urea and amide-containing NAMPT inhibitors. An optimized 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived compound exhibited potent anti-NAMPT activity (18; BC NAMPT IC50 = 11 nM; PC-3 antiproliferative IC50 = 36 nM), satisfactory mouse PK properties, and was efficacious in a PC-3 mouse xenograft model. The crystal structure of another optimized compound (29; NAMPT IC50 = 10 nM; A2780 antiproliferative IC50 = 7 nM) in complex with the NAMPT protein was also determined. (C) 2013 Elsevier Ltd. All rights reserved.