trifluoromethanesulfonic acid 4-[1-ethyl-1-(4-hydroxy-3-methylphenyl)-propyl]-2-methylphenyl ester | 865235-89-8

• 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: trifluoromethanesulfonic acid 4-[1-ethyl-1-(4-hydroxy-3-methylphenyl)-propyl]-2-methylphenyl ester
• 英文别名: Trifluoromethanesulfonic acid 4-[1-ethyl-1-(4-hydroxy-3-methyl-phenyl)-propyl]-2-methyl-phenyl ester；[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
• CAS: 865235-89-8
• 化学式: C₂₀H₂₃F₃O₄S
• 分子量: 416.461
• InChiKey: MGTOMKNZCDBVPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  72
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  trifluoromethanesulfonic acid 4-[1-ethyl-1-(4-hydroxy-3-methylphenyl)-propyl]-2-methylphenyl ester 在 copper(l) iodide 、 四(三苯基膦)钯 、 正丁基锂 、 四丁基氟化铵 、 三乙胺 作用下， 以 四氢呋喃 、 正己烷 、 乙腈 为溶剂， 反应 22.0h， 生成 4-(1-ethyl-1-[4-(1-hydroxycyclohexylethynyl)-3-methylphenyl]propyl)-2-methylphenol
  参考文献：
  名称：

  Systematic SAR study of the side chain of nonsecosteroidal vitamin D3 analogs

  摘要：

  A series of nonsecosteroidal vitamin D-3 analogs with carboxylic acid were explored. Through our systematic SAR studies on the side chain moiety, compound 6b was identified as the optimal compound showing excellent vitamin D receptor (VDR) agonistic activity. Compound 6b had the diethyl group in the terminal which was bound by (E)-olefin linker to the bisphenyl core. Calculating the volume of the side chain showed that the diethyl group in 6b filled the hydrophobic region of VDR with the ideal packing coefficient based on the 55% rule, and that this resulted in the most potent in vitro activity. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.05.023
• 作为产物：
  描述：

  三氟甲磺酸酐 、 3,3-bis[4-hydroxy-3-methylphenyl]pentane 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以37%的产率得到trifluoromethanesulfonic acid 4-[1-ethyl-1-(4-hydroxy-3-methylphenyl)-propyl]-2-methylphenyl ester
  参考文献：
  名称：

  用于骨质疏松症和SAR分析的新型非甾体类维生素D 3羧酸类似物

  摘要：

  探索了具有羧酸的新型维生素D 3类似物，重点研究了具有双苯基骨架的非类甾体类似物LG190178。从具有维生素D受体（VDR）的这些类似物的X射线分析中，羧基在VDR中具有非常独特的氢键相互作用，并且模拟了1α，25-二羟基维生素D 3的1α-羟基和/或3β-羟基。从SAR研究中鉴定出了一种高效的类似物6a，具有良好的体外活性和药代动力学特征。通过口服给药，化合物6a显示出在大鼠骨质疏松症模型中显着预防骨损失的能力。

  DOI：

  10.1016/j.bmc.2011.07.001

文献信息

• VITAMIN D-LIKE COMPOUND
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：EP1894911A1

  公开（公告）日：2008-03-05

  The present invention provides a compound represented by the following general formula (I): or a pharmaceutically acceptable salt thereof, a pharmaceutical composition containing such a compound, and the like. The compound or a pharmaceutically acceptable salt thereof, the pharmaceutical composition containing such a compound, or the like is useful as a medicine or the like for therapy of benign prostatic hyperplasia, cancer, osteoporosis, psoriasis, secondary hyperparathyroidism, chronic glomerulonephritis, lupus nephritis and/or diabetic nephropathy and the like.

  本发明提供了一种由下列通式（I）表示的化合物： 或其药用的可接受盐，包含该化合物的药物组合物等。该化合物或其药用的可接受盐，包含该化合物的药物组合物等，用作治疗良性前列腺增生、癌症、骨质疏松症、银屑病、继发性甲状旁腺功能亢进、慢性肾小球肾炎、狼疮性肾炎和/或糖尿病性肾病等的药物等。
• Bisphenyl compounds useful as vitamin D3 receptor agonists
  申请人：Wallace David

  公开号：US20060025474A1

  公开（公告）日：2006-02-02

  The present invention discloses bisphenyl compounds of the formula: wherein R1, R2, R3, R4, R5, R6, X, Y, W are defined herein after. These compounds are useful as pharmaceuticals.

  本发明公开了以下式子的双苯基化合物：其中R1，R2，R3，R4，R5，R6，X，Y，W的定义见下文。这些化合物可用作药物。
• VITAMIN-D-LIKE COMPOUNDS
  申请人：TAKAHASHI TADAKATSU

  公开号：US20110060146A1

  公开（公告）日：2011-03-10

  The present invention provides a compound represented by the following general formula (I): or a pharmaceutically acceptable salt thereof, a pharmaceutical composition containing such a compound, and the like. The compound or a pharmaceutically acceptable salt thereof, the pharmaceutical composition containing such a compound, or the like is useful as a medicine or the like for therapy of benign prostatic hyperplasia, cancer, osteoporosis, psoriasis, secondary hyperparathyroidism, chronic glomerulonephritis, lupus nephritis and/or diabetic nephropathy and the like.

  本发明提供了以下一般式(I)所代表的化合物或其药学上可接受的盐，含有这种化合物的制药组合物等。该化合物或其药学上可接受的盐，含有这种化合物的制药组合物等可用作治疗良性前列腺增生、癌症、骨质疏松症、银屑病、继发性甲状旁腺功能亢进症、慢性肾小球肾炎、狼疮性肾炎和/或糖尿病肾病等药物或类似物。
• Vitamin D-like compound
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：US07935688B2

  公开（公告）日：2011-05-03

  The present invention provides a compound represented by the following general formula (I): or a pharmaceutically acceptable salt thereof, a pharmaceutical composition containing such a compound, and the like. The compound or a pharmaceutically acceptable salt thereof, the pharmaceutical composition containing such a compound, or the like is useful as a medicine or the like for therapy of benign prostatic hyperplasia, cancer, osteoporosis, psoriasis, secondary hyperparathyroidism, chronic glomerulonephritis, lupus nephritis and/or diabetic nephropathy and the like.

  本发明提供了一种由以下通式（I）表示的化合物或其药学上可接受的盐，含有该化合物的药物组合物等。该化合物或其药学上可接受的盐，含有该化合物的药物组合物等可用作治疗良性前列腺增生、癌症、骨质疏松症、银屑病、继发性甲状旁腺功能亢进症、慢性肾小球肾炎、狼疮性肾炎和/或糖尿病肾病等疾病的药物或类似物。
• [EN] BISPHENYL COMPOUNDS USEFUL AS VITAMIN D3 RECEPTOR AGONISTS<br/>[FR] COMPOSES DE BISPHENYLE UTILES EN TANT QU'AGONISTES DE RECEPTEURS DE LA VITAMINE D3
  申请人：CHUGAI PHARMACEUTICAL CO LTD

  公开号：WO2005087700A3

  公开（公告）日：2006-10-19