4''-(5-(1-(4-Tert-butylphenyl)-1-hydroxy-3-morpholinopropyl)-2-chlorophenethoxy)biphenyl-4-carboxylic acid

• 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: 4''-(5-(1-(4-Tert-butylphenyl)-1-hydroxy-3-morpholinopropyl)-2-chlorophenethoxy)biphenyl-4-carboxylic acid
• 英文别名: 4-[4-[2-[5-[1-(4-tert-butylphenyl)-1-hydroxy-3-morpholin-4-ylpropyl]-2-chlorophenyl]ethoxy]phenyl]benzoic acid
• 化学式: C₁₀H₇BrClN₄OPol
• 分子量: 628.2
• InChiKey: DKTLTMZXRUAZAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  45
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  79.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  、 4'-羟基联苯-4-羧酸 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 生成 4''-(5-(1-(4-Tert-butylphenyl)-1-hydroxy-3-morpholinopropyl)-2-chlorophenethoxy)biphenyl-4-carboxylic acid
  参考文献：
  名称：

  Discovery of a potent and selective Bcl-2 inhibitor using SAR by NMR

  摘要：

  The Bcl-2 family of proteins plays a major role in the regulation of apoptosis, or programmed cell death. Overexpression of the anti-apoptotic members of this family (Bcl-2, Bcl-xL, and Mcl-1) can render cancer cells resistant to chemotherapeutic agents and therefore these proteins are important targets for the development of new anti-cancer agents. Here we describe the discovery of a potent, highly selective, Bcl-2 inhibitor using SAR by NMR and structure-based drug design which could serve as a starting point for the development of a Bcl-2 selective anti-cancer agent. Such an agent would potentially overcome the Bcl-xL mediated thrombocytopenia observed with ABT-263. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.033

文献信息

• Discovery and SAR of a series of 4,6-diamino-1,3,5-triazin-2-ol as novel non-nucleoside reverse transcriptase inhibitors of HIV-1
  作者：Bin Liu、Younghee Lee、Jinming Zou、H. Michael Petrassi、Rhoda W. Joseph、Wenchun Chao、Enrique L. Michelotti、Marina Bukhtiyarova、Eric B. Springman、Bruce D. Dorsey

  DOI：10.1016/j.bmcl.2010.09.034

  日期：2010.11

  The discovery and SAR study of a series of 4,6-diamino-1,3,5-triazin-2-ol compounds as novel HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) are reported. The lead compounds in this series showed excellent activity against wild-type and drug-resistant RT enzymes and viral strains. In addition, compounds from this series demonstrated favorable pharmacokinetic profile in rat. A preliminary modeling study was conducted to understand the binding mode of this series of compounds. (C) 2010 Elsevier Ltd. All rights reserved.
• Discovery of a potent and selective Bcl-2 inhibitor using SAR by NMR
  作者：Andrew M. Petros、Jeffrey R. Huth、Thorsten Oost、Cheol-Min Park、Hong Ding、Xilu Wang、Haichao Zhang、Paul Nimmer、Renaldo Mendoza、Chaohong Sun、Jamey Mack、Karl Walter、Sarah Dorwin、Emily Gramling、Uri Ladror、Saul H. Rosenberg、Steven W. Elmore、Stephen W. Fesik、Philip J. Hajduk

  DOI：10.1016/j.bmcl.2010.09.033

  日期：2010.11

  The Bcl-2 family of proteins plays a major role in the regulation of apoptosis, or programmed cell death. Overexpression of the anti-apoptotic members of this family (Bcl-2, Bcl-xL, and Mcl-1) can render cancer cells resistant to chemotherapeutic agents and therefore these proteins are important targets for the development of new anti-cancer agents. Here we describe the discovery of a potent, highly selective, Bcl-2 inhibitor using SAR by NMR and structure-based drug design which could serve as a starting point for the development of a Bcl-2 selective anti-cancer agent. Such an agent would potentially overcome the Bcl-xL mediated thrombocytopenia observed with ABT-263. (C) 2010 Elsevier Ltd. All rights reserved.