3-联苯-4-甲酰基-乙酸 | 669713-89-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-联苯-4-甲酰基-乙酸
• 中文别名: （4'-甲酰基-联苯-3-基）-乙酸
• 英文名称: (4'-Formyl-biphenyl-3-yl)-acetic acid
• 英文别名: 2-[3-(4-formylphenyl)phenyl]acetic acid
• CAS: 669713-89-7
• 化学式: C₁₅H₁₂O₃
• 分子量: 240.258
• InChiKey: KVOMMPWVNQAQTK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-甲氧基-2-吲哚羧酸乙酯 、 3-联苯-4-甲酰基-乙酸 生成 1-(3'-Carboxymethyl-biphenyl-4-ylmethyl)-6-methoxy-1H-indole-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  Cramer, Richard D.; Poss, Michael A.; Hermsmeier, Mark A., Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3925 - 3930

  摘要：

  DOI：

文献信息

• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• Cramer, Richard D.; Poss, Michael A.; Hermsmeier, Mark A., Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3931 - 3933
  作者：Cramer, Richard D.、Poss, Michael A.、Hermsmeier, Mark A.、Caulfield, Thomas J.、Kowala, Mark C.、Valentine, Maria T.

  DOI：——

  日期：——
• Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching
  作者：Richard D. Cramer、Michael A. Poss、Mark A. Hermsmeier、Thomas J. Caulfield、Mark C. Kowala、Maria T. Valentine

  DOI：10.1021/jm990159q

  日期：1999.9.1

  The principle of bioisosterism-similarly shaped molecules are more likely to share biological properties than are other molecules-has long helped to guide drug discovery. An algorithmic implementation of this principle, based on shape comparisons of a single rule-generated "topomer" conformation per molecule, had been found to be the descriptor most consistently predictive of similar biological properties, in retrospective studies, and also to be well-suited for searching large (>10(12)) "virtual libraries" of potential reaction products. Therefore a prospective trial of this shape similarity searching method was carried out, with synthesis of 425 compounds and testing of them for inhibition of binding of angiotensin II (A-II). The 63 compounds that were identified by shape searching as most similar to any of four query structures included all of the seven compounds found to be highly active, with none of the other 362 structures being highly active (p < 0.001). Additional consistent relations (p < 0.05) were found, among all 425 compounds, between the degree of shape similarity to the nearest query structure and the frequency of various levels of observed activity. Known "SAR" (rules specifying structural features required for A-II antagonism) were also regenerated within the biological data for the 63 shape similar structures.
• QUINOLINES USEFUL IN TREATING CARDIOVASCULAR DISEASE
  申请人：Wyeth, A Corporation of the State of Delaware

  公开号：EP1692111A2

  公开（公告）日：2006-08-23
• US7576215B2
  申请人：——

  公开号：US7576215B2

  公开（公告）日：2009-08-18