1-(2-{4-[2-(1,1-dioxo-1,2,3,6-tetrahydro-1λ6-thiopyran-4-yl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-piperidine | 862129-82-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-{4-[2-(1,1-dioxo-1,2,3,6-tetrahydro-1λ6-thiopyran-4-yl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-piperidine
• 英文别名: 1-(2-{4-[2-(1,1-Dioxo-1,2,3,6-tetrahydro-1lambda6-thiopyran-4-yl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-piperidine；4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
• CAS: 862129-82-6
• 化学式: C₂₉H₃₃NO₅S
• 分子量: 507.651
• InChiKey: KFHGBOJMRBJSSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  73.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(2-{4-[2-(1,1-dioxo-1,2,3,6-tetrahydro-1λ6-thiopyran-4-yl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-piperidine 在 palladium on activated charcoal 氢气 、 三溴化硼 、 异丁烯 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 生成 6-(1,1-dioxo-hexahydro-1λ6-thiopyran-4-yl)-5-[4-(2-piperidin-1-yl-ethoxy)-phenoxy]-naphthalen-2-ol
  参考文献：
  名称：

  Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety

  摘要：

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.044
• 作为产物：
  描述：

  四氢噻喃-4-酮 在 palladium diacetate 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride Oxone 、 potassium acetate 、 cesium fluoride 、 lithium diisopropyl amide 、 三环己基膦 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 1-(2-{4-[2-(1,1-dioxo-1,2,3,6-tetrahydro-1λ6-thiopyran-4-yl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-piperidine
  参考文献：
  名称：

  Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety

  摘要：

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.044

文献信息

• [EN] SELECTIVE ESTROGEN RECEPTOR MODULATORS<br/>[FR] MODULATEURS SELECTIFS DU RECEPTEUR DES OESTROGENES
  申请人：LILLY CO ELI

  公开号：WO2005073206A1

  公开（公告）日：2005-08-11

  The present invention relates to a selective estrogen receptor modulator of formula I: or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and uterine leiomyoma.

  本发明涉及式I的选择性雌激素受体调节剂：或其药物酸加成盐；例如，用于治疗子宫内膜异位症和子宫肌瘤。
• Selective estrogen receptor modulators
  申请人：Dodge Alan Jeffrey

  公开号：US20070066595A1

  公开（公告）日：2007-03-22

  The present invention relates to a selective estrogen receptor modulator of formula I: or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and uterine leiomyoma.

  本发明涉及一种I式的选择性雌激素受体调节剂或其药物酸盐，可用于治疗子宫内膜异位症和子宫平滑肌瘤等疾病。
• SELECTIVE ESTROGEN RECEPTOR MODULATORS
  申请人：ELI LILLY AND COMPANY

  公开号：EP1709023A1

  公开（公告）日：2006-10-11