3-(4-(N,N-dipropylsulfamoyl)benzamido)-2-naphthoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-(4-(N,N-dipropylsulfamoyl)benzamido)-2-naphthoic acid
• 英文别名: 3-(4-dipropylsulfamoyl-benzoylamino)-naphthalene-2-carboxylic acid；3-[[4-(Dipropylsulfamoyl)benzoyl]amino]naphthalene-2-carboxylic acid
• 化学式: C₂₄H₂₆N₂O₅S
• 分子量: 454.547
• InChiKey: VSDBEJANRNRWLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  丙磺舒 在 氯化亚砜 、 N,N-二甲基甲酰胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 40.0h， 生成 3-(4-(N,N-dipropylsulfamoyl)benzamido)-2-naphthoic acid
  参考文献：
  名称：

  Discovery of Novel Bacterial RNA Polymerase Inhibitors: Pharmacophore-Based Virtual Screening and Hit Optimization

  摘要：

  The bacterial RNA polymerase (RNAP) is a validated target for broad spectrum antibiotics. However, the efficiency of drugs is reduced by resistance. To discover novel RNAP inhibitors, a pharmacophore based on the alignment of described inhibitors was used for virtual screening. In an optimization process of hit compounds, novel derivatives with improved in vitro potency were discovered. Investigations concerning the molecular mechanism of RNAP inhibition reveal that they prevent the protein-protein interaction (PPI) between sigma(70) and the RNAP core enzyme. Besides of reducing RNA formation, the inhibitors were shown to interfere with bacterial lipid biosynthesis. The compounds were active against Gram-positive pathogens and revealed significantly lower resistance frequencies rifampicin.

  DOI：

  10.1021/jm400485e

文献信息

• [EN] NOVEL COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSES UTILISES COMME INHIBITEURS DE KINASE
  申请人：NOVO NORDISK AS

  公开号：WO2004099127A1

  公开（公告）日：2004-11-18

  The invention discloses novel compounds of the general formula (I), in which the variables are as defined in the claims, as MAPKAP kinase 2 inhibitors.

  本发明公开了一种新型化合物的一般式(I)，其中变量如权利要求书中定义的那样，作为MAPKAP激酶2抑制剂。