8-(4-bromobenzenesulfonyl)-1,4-dioxaspiro[4.5]decane | 1450723-93-9

• 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: 8-(4-bromobenzenesulfonyl)-1,4-dioxaspiro[4.5]decane
• 英文别名: 8-(4-Bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decane；8-(4-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decane
• CAS: 1450723-93-9
• 化学式: C₁₄H₁₇BrO₄S
• 分子量: 361.257
• InChiKey: GHWJOVQEVYLGCM-UHFFFAOYSA-N

物化性质

• 沸点：
  504.8±50.0 °C(Predicted)
• 密度：
  1.57±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.91
• 重原子数：
  20.0
• 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：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  8-(4-bromobenzenesulfonyl)-1,4-dioxaspiro[4.5]decane 在 盐酸 、 1,1'-双(二苯基膦)二茂铁 、 tris-(dibenzylideneacetone)dipalladium(0) 、 二乙胺基三氟化硫 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 4-((4,4-difluorocyclohexyl)sulfonyl)benzonitrile
  参考文献：
  名称：

  Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT)

  摘要：

  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.

  DOI：

  10.1016/j.bmcl.2013.06.090
• 作为产物：
  描述：

  1,4-二氧杂螺[4.5]癸-8-基甲烷磺酸酯 在 caesium carbonate 、 间氯过氧苯甲酸 作用下， 以 乙酸乙酯 、 丙酮 为溶剂， 生成 8-(4-bromobenzenesulfonyl)-1,4-dioxaspiro[4.5]decane
  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

文献信息

• COMPOUNDS AS CCR6 INHIBITORS
  申请人：[en]F. HOFFMANN-LA ROCHE AG

  公开号：WO2024165453A1

  公开（公告）日：2024-08-15

  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.