4-Hydroxy-cyclohexanecarbaldehyde | 128141-57-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Hydroxy-cyclohexanecarbaldehyde
• CAS: 128141-57-1
• 化学式: C₇H₁₂O₂
• 分子量: 128.171
• InChiKey: QKPFGUJMNAMMPD-LJGSYFOKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.74
• 重原子数：
  9.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-Hydroxy-cyclohexanecarbaldehyde 在 盐酸 、 tris(ethoxy)monochloro titanium 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 9.0h， 生成 (2R,3R)-2-(t-butoxycarbonylamino)-3-hydroxy-3-(4-hydroxycyclohexyl)propanoic acid
  参考文献：
  名称：

  Discovery of 4-[4-({(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid hydrochloride: A highly potent orally available CCR5 selective antagonist

  摘要：

  Based on the original spirodiketopiperazine design framework, further optimization of an orally available CCR5 antagonist was undertaken. Structural hybridization of the hydroxylated analog 4 derived from one of the oxidative metabolites and the new orally available non-hydroxylated benzoic acid analog 5 resulted in another potent orally available CCR5 antagonist 6a as a clinical candidate. Full details of a structure-activity relationship (SAR) study and ADME properties are presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.05.022

文献信息

• VLA-4 INHIBITORS
  申请人：DAIICHI PHARMACEUTICAL CO., LTD.

  公开号：EP1346982B1

  公开（公告）日：2011-09-14
• Synthesis, SAR and evaluation of [1,4′]-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists
  作者：David M. Rotstein、Stephen D. Gabriel、Nicole Manser、Lubov Filonova、Fernando Padilla、Surya Sankuratri、Changhua Ji、Andre deRosier、Marianna Dioszegi、Gabrielle Heilek、Andreas Jekle、Paul Weller、Pamela Berry

  DOI：10.1016/j.bmcl.2010.04.077

  日期：2010.6

  Elaboration of our previously disclosed spiropiperidine template led to the development of a series of novel CCR5 antagonists. Results of SAR exploration and preliminary lead characterization are described. (C) 2010 Elsevier Ltd. All rights reserved.
• Alpha-Fluorcarbonsäurecyclohexylester
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP0343487B1

  公开（公告）日：1993-01-20
• Targeting Ligands
  申请人：Arrowhead Pharmaceuticals, Inc.

  公开号：US20180064819A1

  公开（公告）日：2018-03-08

  Described are novel targeting ligands that may be linked to compounds, such therapeutic compounds that are useful in directing the compounds to the in vivo target. The targeting ligands disclosed herein can serve to target expression-inhibiting oligomeric compounds, such as RNAi agents, to liver cells to modulate gene expression. The targeting ligands disclosed herein, when conjugated to a therapeutic compound, may be used in a variety of applications, including use in therapeutic, diagnostic, target validation, and genomic discovery applications. Compositions including the targeting ligands disclosed herein when linked to expression-inhibiting oligomeric compounds are capable of mediating expression of target nucleic acid sequences in liver cells, such as hepatocytes, which may be useful in the treatment of diseases or conditions that respond to inhibition of gene expression or activity in a cell, tissue, or organism.
• US4528114A
  申请人：——

  公开号：US4528114A

  公开（公告）日：1985-07-09