acide (bromo-5 carboxy-2 1H-indolyl-3)-3 propanoique | 54904-19-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: acide (bromo-5 carboxy-2 1H-indolyl-3)-3 propanoique
• 英文别名: 5-bromo-3-(2-carboxyethyl)-1H-indole-2-carboxylic acid；5-bromo-3-(2-carboxy-ethyl)-indole-2-carboxylic acid
• CAS: 54904-19-7
• 化学式: C₁₂H₁₀BrNO₄
• 分子量: 312.12
• InChiKey: KZIVTXGQTLYXSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  90.4
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (5Z)-5-[(4-bromophenyl)hydrazinylidene]-5-cyanopentanoic acid 以50%的产率得到
  参考文献：
  名称：

  THI ANH NGA TRINH; LAMANT M., BULL. SOC. CHIM. FR.,(1987) N 2, 361-364

  摘要：

  DOI：

文献信息

• Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I
  作者：Fady N. Akladios、Naveed A. Nadvi、Joohong Park、Jane R. Hanrahan、Vimal Kapoor、Mark D. Gorrell、W. Bret Church

  DOI：10.1016/j.bmcl.2011.12.138

  日期：2012.2

  Herein we report 6-ethoxy-6-oxo-5-(2-phenylhydrazono) hexanoic acid and 3-(2-carboxyethyl)-1H-indole- 2-carboxylic acid derivatives as synthetically accessible leads for human kynurenine aminotransferase-I (KAT-I) inhibitors. In total, 12 compounds were synthesized and their biological activities were determined using the HPLC-UV based KAT-I inhibition assay. Of the 12 compounds synthesized, 10 were found to inhibit human KAT-I and the most active compound was found to be 5-(2-(4-chlorophenyl) hydrazono)-6-ethoxy-6-oxohexanoic acid (9a) with an IC50 of 19.8 mu M. (C) 2012 Elsevier Ltd. All rights reserved.
• Trinh, Thi Anh Nga; Lamant, Maurice, Bulletin de la Societe Chimique de France, 1987, # 2, p. 361 - 364
  作者：Trinh, Thi Anh Nga、Lamant, Maurice

  DOI：——

  日期：——
• THI ANH NGA TRINH; LAMANT M., BULL. SOC. CHIM. FR.,(1987) N 2, 361-364
  作者：THI ANH NGA TRINH、 LAMANT M.

  DOI：——

  日期：——