4-丙酰基-1H-吡咯-2-羧酸 | 111468-94-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-丙酰基-1H-吡咯-2-羧酸
• 英文名称: 4-propionyl-2-pyrrolecarboxylic acid
• 英文别名: 4-Propionyl-1H-pyrrole-2-carboxylic acid；4-propanoyl-1H-pyrrole-2-carboxylic acid
• CAS: 111468-94-1
• 化学式: C₈H₉NO₃
• 分子量: 167.164
• InChiKey: ZCFLLRUDRAKKFL-UHFFFAOYSA-N

物化性质

• 熔点：
  216-220°C

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  70.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4-丙酰基-1H-吡咯-2-羧酸 在 碘 、 碳酸氢钠 、 potassium iodide 作用下， 反应 2.0h， 以81%的产率得到2,4,5-triiodo-3-propionylpyrrole
  参考文献：
  名称：

  Synthesis of 2-alkylputrescines from 3-alkylpyrroles

  摘要：

  DOI：

  10.1021/jo00237a032
• 作为产物：
  描述：

  2-(三氯乙酰)吡咯 在 sodium hydroxide 、 三氯化铝 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 反应 19.0h， 生成 4-丙酰基-1H-吡咯-2-羧酸
  参考文献：
  名称：

  Synthesis of 2-alkylputrescines from 3-alkylpyrroles

  摘要：

  DOI：

  10.1021/jo00237a032

文献信息

• DUAL-ACTING THIOPHENE, PYRROLE, THIAZOLE AND FURAN ANTIHYPERTENSIVE AGENTS
  申请人：Fatheree Paul R.

  公开号：US20110178101A1

  公开（公告）日：2011-07-21

  In one aspect, the invention relates to compounds having the formula: wherein: Ar, Z, R 3 , R 4 and R 5 are as defined in the specification, or a pharmaceutically acceptable salt thereof. These compounds have AT 1 receptor antagonist activity and neprilysin inhibition activity. In another aspect, the invention relates to pharmaceutical compositions comprising such compounds; methods of using such compounds; and process and intermediates for preparing such compounds.

  在一个方面，该发明涉及具有以下结构式的化合物： 其中：Ar、Z、R3、R4和R5如规范中定义，或其药用可接受盐。这些化合物具有AT1受体拮抗活性和神经氨酸酶抑制活性。在另一个方面，该发明涉及包含这些化合物的药物组合物；使用这些化合物的方法；以及制备这些化合物的过程和中间体。
• Modulation of Amyloidogenic Protein Self-Assembly Using Tethered Small Molecules
  作者：Emma E. Cawood、Nicolas Guthertz、Jessica S. Ebo、Theodoros K. Karamanos、Sheena E. Radford、Andrew J. Wilson

  DOI：10.1021/jacs.0c10629

  日期：2020.12.9

  Protein-protein interactions (PPIs) are involved in many of life's essential biological functions yet are also an underlying cause of several human diseases, including amyloidosis. The modulation of PPIs presents opportunities to gain mechanistic insights into amyloid assembly, particularly through the use of methods which can trap specific intermediates for detailed study. Such information can also provide a starting point for drug discovery. Here, we demonstrate that covalently tethered small molecule fragments can be used to stabilize specific oligomers during amyloid fibril formation, facilitating the structural characterization of these assembly intermediates. We exemplify the power of covalent tethering using the naturally occurring truncated variant (ΔN6) of the human protein β2-microglobulin (β2m), which assembles into amyloid fibrils associated with dialysis-related amyloidosis. Using this approach, we have trapped tetramers formed by ΔN6 under conditions which would normally lead to fibril formation and found that the degree of tetramer stabilization depends on the site of the covalent tether and the nature of the protein-fragment interaction. The covalent protein-ligand linkage enabled structural characterization of these trapped, off-pathway oligomers using X-ray crystallography and NMR, providing insight into why tetramer stabilization inhibits amyloid assembly. Our findings highlight the power of "post-translational chemical modification" as a tool to study biological molecular mechanisms.
• HETEROCYCLIC INHIBITORS OF ERK2 AND USES THEREOF
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP1363906A2

  公开（公告）日：2003-11-26
• US8481549B2
  申请人：——

  公开号：US8481549B2

  公开（公告）日：2013-07-09
• US8664227B2
  申请人：——

  公开号：US8664227B2

  公开（公告）日：2014-03-04