SR445 | 312915-40-5

• 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: SR445
• 英文别名: 1-(4-methoxyphenyl)-5-[1-(1H-indol-3-yl)methylidene]-2-thioxodihydropyrimidine-4,6-dione；5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 312915-40-5
• 化学式: C₂₀H₁₅N₃O₃S
• mdl: MFCD00747791
• 分子量: 377.423
• InChiKey: YGSQWOPGDZUSQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.01
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  74.43
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  3-吲哚甲醛 、 1-(4-甲氧基苯基)-2-硫代-2,3-二氢嘧啶-4,6(1H,5H)-二酮 在 盐酸 作用下， 以 乙醇 为溶剂， 生成 SR445
  参考文献：
  名称：

  Discovery of inhibitors of the pentein superfamily protein dimethylarginine dimethylaminohydrolase (DDAH), by virtual screening and hit analysis

  摘要：

  An efficient process for the discovery of inhibitors of DDAH enzymes, without the requirement for high throughput screening, is described. Physicochemical filtering of a 308,000-compound library according to drug likeness followed by reciprocal nearest neighbour selection produced a representative subset of 35,000 compounds. Virtual screening on a dual processor PC using FlexX, followed by biological screening, identified two hit series. Similarity searches of commercial databases and chemical re-synthesis of pure compounds resulted in SR445 as an inhibitor of Pseudomonas aeruginosa DDAH at 2 mu M. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.095