3-biphenyl-3-yl-propionic acid | 404362-38-5

• 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: 3-biphenyl-3-yl-propionic acid
• 英文别名: 3-([1,1'-Biphenyl]-3-yl)propanoic acid；3-(3-phenylphenyl)propanoic acid
• CAS: 404362-38-5
• 化学式: C₁₅H₁₄O₂
• 分子量: 226.275
• InChiKey: ACFMSXUJYGBMGA-UHFFFAOYSA-N

物化性质

• 沸点：
  395.6±11.0 °C(Predicted)
• 密度：
  1.138±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-biphenyl-3-yl-propionic acid 、 ethyl potassium malonate 在 N,N'-羰基二咪唑 、 magnesium chloride 作用下， 以 乙腈 为溶剂， 生成 5-biphenyl-3-yl-3-oxo-pentanoic acid ethyl ester
  参考文献：
  名称：

  Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine β-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency

  摘要：

  Fragment-based lead generation has led to the discovery of a novel series of cyclic amidine-based inhibitors of beta-secretase (BACE-1). Initial fragment hits with an isocytosine core having millimolar potency were identified via NMR affinity screening. Structure-guided evolution of these fragments using X-ray crystallography together with potency determination using surface plasmon resonance and functional enzyme inhibition assays afforded micromolar inhibitors. Similarity searching around the isocytosine core led to the identification of a related series of inhibitors, the dihydroisocytosines. By leveraging the knowledge of the ligand-BACE-1 recognition features generated from the isocytosines, the dihydroisocytosines were efficiently optimized to submicromolar potency. Compound 29, with an IC50 of 80 nM, a ligand efficiency of 0.37, and cellular activity of 470 nM, emerged as the lead structure for future optimization.

  DOI：

  10.1021/jm070829p
• 作为产物：
  描述：

  3-(3-苯基苯基)丙酸甲酯 在 甲醇 、 sodium hydroxide 、 水 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 1.0h， 生成 3-biphenyl-3-yl-propionic acid
  参考文献：
  名称：

  Niacin receptor agonists, compositions containing such compounds and methods of treatment

  摘要：

  本发明涵盖了Formula I的化合物： 以及其药用可接受的盐和水合物，用于治疗动脉粥样硬化、血脂异常等疾病。药物组合物和使用方法也包括在内。

  公开号：

  US20060293364A1

文献信息

• [EN] META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS<br/>[FR] DERIVES DE LA META-GUANIDINE, DE L'UREE, DE LA THIO-UREE OU DE L'ACIDE AMINOBENZOIQUE AZACYCLIQUE UTILISES COMME ANTAGONISTES DE L'INTEGRINE
  申请人：G.D. SEARLE & CO.

  公开号：WO1997008145A1

  公开（公告）日：1997-03-06

  (EN) The present invention relates to a class of compounds represented by formula (I) or a pharmaceutically acceptable salt thereof, wherein A is (a) or (b) or (c) or (d) pharmaceutical compositions thereof and methods of using such compounds and compositions as $g(a)v$g(b)3 integrin antagonists.(FR) L'invention concerne une classe de composés représentés par la formule I et leurs sels acceptables sur le plan pharmaceutique. Dans cette formule, A est (a) ou (b) ou (c) ou (d). L'invention concerne également des préparations pharmaceutiques contenant ces composés, ainsi que des procédés d'utilisation de ces composés et de ces préparations comme antagonistes de l'intégrine $g(a)v$g(b)3.

  本发明涉及一类由公式（I）或其药学上可接受的盐所表示的化合物，其中A是（a）或（b）或（c）或（d），以及这些化合物和组合物作为$g(a)v$g(b)3整合素拮抗剂的药物组合物和使用方法。本发明还涉及包含这些化合物的药物制剂以及将这些化合物和制剂作为$g(a)v$g(b)3整合素拮抗剂的使用方法。
• Fungicides
  申请人：IMPERIAL CHEMICAL INDUSTRIES PLC

  公开号：EP0212859A2

  公开（公告）日：1987-03-04

  Compounds of formula (I) : and stereoisomers thereof, wherein V is an oxygen or a sulphur atom; X and Y which may be the same or different, are hydrogen or halogen atoms, or optionally substituted alkyl, optionally substituted alkenyl, optionally substituted aryl, optionally substituted heteroaryl, optionally substituted alkynyl, haloalkyl, alkoxy, haloalkoxy, optionally substituted aryloxy, optionally substituted arylalkoxy, optionally substituted acyloxy, optionally substituted amino, acylamino, nitro, nitrile, -CO₂R³, -CONR⁴R⁵ or -COR⁶ groups; or the groups X and Y, when they are in adjacent positions on the phenyl ring, may join to form a fused ring; either aromatic or aliphatic, optionally containing one or more heteroatoms; and Z is optionally substituted methylene, optionally substituted amino, oxygen or sulphur and when Z is a substituted methylene group, the substituent may join the 2-position of the phenyl ring to form a non-aromatic fused ring; R¹ and R² are alkyl groups containing from one to four carbon atoms, optionally substituted with one or more halogen atoms; and R³, R⁴, R⁵ and R⁶, which may be the same or different, are hydrogen atoms or optionally substituted alkyl, cycloalkyl, alkenyl, alkynyl, optionally substituted aryl, optionally substituted aralkyl, or cycloalkylalkyl groups; and metal complexes thereof.

  式 (I) ： 及其立体异构体，其中 V 是氧原子或硫原子；X和Y可以是相同或不同的氢原子或卤素原子，或任选取代的烷基、任选取代的烯基、任选取代的芳基、任选取代的杂芳基、任选取代的炔基、卤代烷基、烷氧基、卤代烷氧基、任选取代的芳氧基、任选取代的芳烷氧基、任选取代的酰氧基、任选取代的氨基、酰氨基、硝基、腈基、-CO₂R³、-CONR⁴R⁵或-COR⁶基团；或当基团 X 和 Y 位于苯环上的相邻位置时，可连接成一个融合环；芳香族或脂肪族，可选含有一个或多个杂原子；以及 Z 是可选取代的亚甲基、可选取代的氨基、氧或硫，当 Z 是取代的亚甲基时，取代基可与苯环的 2-位连接形成非芳香族的融合环；R¹ 和 R² 是含有 1 至 4 个碳原子的烷基，可任选被一个或多个卤素原子取代；以及 R³、R⁴、R⁵ 和 R⁶（可相同或不同）是氢原子或任选取代的烷基、环烷基、烯基、炔基、任选取代的芳基、任选取代的芳烷基或环烷基烷基；以及它们的金属络合物。
• Structure–activity relationships of novel piperazines as antagonists for the melanocortin-4 receptor
  作者：Dai Nozawa、Taketoshi Okubo、Takaaki Ishii、Hiroyuki Kakinuma、Shigeyuki Chaki、Shigeru Okuyama、Atsuro Nakazato

  DOI：10.1016/j.bmc.2006.12.039

  日期：2007.3

  During the investigation of antagonists for the MC4 receptor, we found that 10ab having a naphthyl group showed almost the same binding affinity for the MC4 receptor as that of the lead compound I with a benzoyl group. We also developed a new type of compounds.. namely, bis-piperazines, and found that the bis-piperazines 10 exhibited a high affinity for the MC4 receptor. In particular, (-)-10bg exhibited the highest affinity for the MC4 receptor with an IC50 value of 8.13 nM. In this paper, we present the design, synthesis, and structure-activity relationships of the novel bis-piperazines as MC4 receptor antagonists. (c) 2007 Elsevier Ltd. All rights reserved.
• META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS
  申请人：G.D. SEARLE & CO.

  公开号：EP0850221A1

  公开（公告）日：1998-07-01
• META-SUBSTITUTED PHENYLENE DERIVATIVES AND THEIR USE AS ALPHAvBETA3 INTEGRIN ANTAGONISTS OR INHIBITORS
  申请人：G.D. SEARLE & CO.

  公开号：EP0889877A1

  公开（公告）日：1999-01-13