3,3-Bis(4-fluorophenyl)propanal | 230297-18-4

• 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: 3,3-Bis(4-fluorophenyl)propanal
• 英文别名: 3,3-di-(4-fluorophenyl)propanal
• CAS: 230297-18-4
• 化学式: C₁₅H₁₂F₂O
• 分子量: 246.256
• InChiKey: ITYHZZRQKMCSIG-UHFFFAOYSA-N

物化性质

• 沸点：
  307.8±32.0 °C(Predicted)
• 密度：
  1.181±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,3-Bis(4-fluorophenyl)propanal 在 4-二甲氨基吡啶 、 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 60.0h， 生成 1-[3,3-Bis(4-fluorophenyl)propyl]-3-[5-chloro-4-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea
  参考文献：
  名称：

  Metabolism-guided discovery of a potent and orally bioavailable urea-based calcimimetic for the treatment of secondary hyperparathyroidism

  摘要：

  A series of urea based calcimimetics was optimized for potency and oral bioavailability. Crucial to this process was overcoming the poor pharmacokinetic properties of lead thiazole 1. Metabolism-guided modifications, characterized by the use of metabolite identification (ID) and measurement of time dependent inhibition (TDI) of CYP3A4, were essential to finding a compound suitable for oral dosing. Calcimimetic 18 exhibited excellent in vivo potency in a 5/6 nephrectomized rat model and cross-species pharmacokinetics. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.10.050
• 作为产物：
  描述：

  3,3-bis(4-fluorophenyl)-propanoic acid 在 三氧化硫吡啶 、 三乙胺 作用下， 以 二甲基亚砜 为溶剂， 生成 3,3-Bis(4-fluorophenyl)propanal
  参考文献：
  名称：

  Metabolism-guided discovery of a potent and orally bioavailable urea-based calcimimetic for the treatment of secondary hyperparathyroidism

  摘要：

  A series of urea based calcimimetics was optimized for potency and oral bioavailability. Crucial to this process was overcoming the poor pharmacokinetic properties of lead thiazole 1. Metabolism-guided modifications, characterized by the use of metabolite identification (ID) and measurement of time dependent inhibition (TDI) of CYP3A4, were essential to finding a compound suitable for oral dosing. Calcimimetic 18 exhibited excellent in vivo potency in a 5/6 nephrectomized rat model and cross-species pharmacokinetics. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.10.050

文献信息

• NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS
  申请人：Stewart Andrew O.

  公开号：US20100130558A1

  公开（公告）日：2010-05-27

  The present application relates to calcium channel inhibitors containing compounds of formula (I) wherein L 1 , L 2 , R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式（I）化合物的钙通道抑制剂，其中L1、L2、R1、R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Pharmaceutically active piperidine derivatives, in particular as modulators of chemokine receptor activity
  申请人：——

  公开号：US20040006081A1

  公开（公告）日：2004-01-08

  Compounds of formula (I), compositions comprising them, processes for preparing them and their use in medical therapy (for example modulating CCR5 receptor activity in a warm blooded animal).

  式(I)的化合物，包含它们的组合物，制备它们的方法以及它们在医学疗法中的使用（例如在温血动物中调节CCR5受体活性）。
• Derivatives of urea and related diamines, methods for their manufacture, and uses therefor
  申请人：Deprez Pierre

  公开号：US20090054463A1

  公开（公告）日：2009-02-26

  The present invention relates generally to compounds represented in Formula I, pharmaceutical compositions comprising them and methods of treating of diseases or disorders related to the function of the calcium sensing receptor. The invention also relates to processes for making such compounds and to intermediates useful in these processes.

  本发明一般涉及代表式I的化合物、包含它们的药物组合物以及治疗与钙感受受体功能相关的疾病或障碍的方法。本发明还涉及制备此类化合物的方法以及在这些过程中有用的中间体。
• 1,4-DIHYDROPYRIDINE DERIVATIVES
  申请人：Nikken Chemicals Company, Limited

  公开号：EP1055672A1

  公开（公告）日：2000-11-29

  A 1,4-dihydropyridine derivative having the formula (I): wherein, R1 represents a substituted or unsubstituted phenyl or pyridyl group, R2 represents a C1 to C5 lower alkyl group, R3 represents a substituted or unsubstituted C1 to C8 alkyl, alkenyl, alkynyl or substituted or unsubstituted C3 to C7 cycloalkyl or cycloalkenyl group, R4 represents -A-R5, wherein A represents a C3 to C5 alkynylene group having one triple bond, and R5 represents a substituted or unsubstituted pyridyl, quinolyl, isoquinolyl or pyrimidyl group and a drug for overcoming resistance to an anti-cancer drug or a drug increasing the effect of an anti-cancer drug containing as an effective ingredient the derivative or its pharmacologically acceptable salt or hydrate.

  具有式(I)的1,4-二氢吡啶衍生物： 其中，R1 代表取代或未取代的苯基或吡啶基，R2 代表 C1 至 C5 低级烷基，R3 代表取代或未取代的 C1 至 C8 烷基、烯基、炔基或取代或未取代的 C3 至 C7 环烷基或环 烯基，R4 代表-A-R5，其中 A 代表具有一个三键的 C3 至 C5 烯基、和 R5 代表取代或未取代的吡啶基、喹啉基、异喹啉基或嘧啶基，以及一种用于克服抗癌药物抗药性的药物或一种增加抗癌药物疗效的药物，其有效成分含有该衍生物或其药理学上可接受的盐或水合物。
• Design, syntheses, and SAR of 2,8-diazaspiro[4.5]decanones as T-type calcium channel antagonists
  作者：Paul C. Fritch、Jeffrey Krajewski

  DOI：10.1016/j.bmcl.2010.09.098

  日期：2010.11

  It was hypothesized that an appropriately substituted 2,8-diazaspiro[4.5]decan-1-one could effectively approximate a 5-feature T-type pharmacophore model published in the literature. Compounds were designed and synthesized to test our hypothesis and were found to be potent T-type calcium channel inhibitors with modest selectivity over L-type calcium channels. The synthesis and SAR of the series is described. (C) 2010 Elsevier Ltd. All rights reserved.