6-[8-[(1,3-Benzothiazol-2-ylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-2-carboxylic acid | 1588534-67-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 四氢化萘
• 英文名称: 6-[8-[(1,3-Benzothiazol-2-ylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-2-carboxylic acid
• 英文别名: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-2-carboxylic acid
• CAS: 1588534-67-1
• 化学式: C₂₄H₂₁N₃O₂S
• 分子量: 415.516
• InChiKey: FPOQYZOPIMTCBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  7-bromo-1-methylene-1,2,3,4-tetrahydronaphthalene 在 bis-triphenylphosphine-palladium(II) chloride 、 四丁基溴化铵 、 potassium acetate 、 三乙酰氧基硼氢化钠 、 potassium carbonate 、 戴斯-马丁氧化剂 、 diborane(6) 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 1,2-二氯乙烷 、 甲苯 为溶剂， 反应 7.84h， 生成 6-[8-[(1,3-Benzothiazol-2-ylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]pyridine-2-carboxylic acid
  参考文献：
  名称：

  Structure-Guided Rescaffolding of Selective Antagonists of BCL-X_L

  摘要：

  Because of the promise of BCL-2 antagonists in combating chronic lymphocytic leukemia (CLL) and non-Hodgkin's lymphoma (NHL), interest in additional selective antagonists of antiapoptotic proteins has grown. Beginning with a series of selective, potent BCL-X-L antagonists containing an undesirable hydrazone functionality, in silico design and X-ray crystallography were utilized to develop alternative scaffolds that retained the selectivity and potency of the starting compounds.

  DOI：

  10.1021/ml500030p

文献信息

• Structure-Guided Rescaffolding of Selective Antagonists of BCL-X_L
  作者：Michael F. T. Koehler、Philippe Bergeron、Edna F. Choo、Kevin Lau、Chudi Ndubaku、Danette Dudley、Paul Gibbons、Brad E. Sleebs、Carl S. Rye、George Nikolakopoulos、Chinh Bui、Sanji Kulasegaram、Wilhelmus J. A. Kersten、Brian J. Smith、Peter E. Czabotar、Peter M. Colman、David C. S. Huang、Jonathan B. Baell、Keith G. Watson、Lisa Hasvold、Zhi-Fu Tao、Le Wang、Andrew J. Souers、Steven W. Elmore、John A. Flygare、Wayne J. Fairbrother、Guillaume Lessene

  DOI：10.1021/ml500030p

  日期：2014.6.12

  Because of the promise of BCL-2 antagonists in combating chronic lymphocytic leukemia (CLL) and non-Hodgkin's lymphoma (NHL), interest in additional selective antagonists of antiapoptotic proteins has grown. Beginning with a series of selective, potent BCL-X-L antagonists containing an undesirable hydrazone functionality, in silico design and X-ray crystallography were utilized to develop alternative scaffolds that retained the selectivity and potency of the starting compounds.