1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea | 1362627-11-9

• 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: 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
• CAS: 1362627-11-9
• 化学式: C₂₂H₂₉BrN₂O₃
• 分子量: 449.388
• InChiKey: VRNLUFLMGIQYNU-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  59.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-溴-4-甲基戊烷 在 sodium chlorite 、 sodium dihydrogenphosphate 、 叠氮磷酸二苯酯 、 双氧水 、 potassium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 丙酮 、 乙腈 、 苯 为溶剂， 反应 17.17h， 生成 1-[(1S)-1-(3-bromophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
  参考文献：
  名称：

  Discovery and Structural Modification of 1-Phenyl-3-(1-phenylethyl)urea Derivatives as Inhibitors of Complement

  摘要：

  A series of 1-phenyl-3-(1-phenylethyl)urea derivatives were identified as novel and potent complement inhibitors through structural modification of the original compound from high-throughput screening. Various analogues (7 and 13-15) were synthesized and identified as complement inhibitors, with the introduction of a five- or six-carbon chain (7c, 7d, 7k, 7I, and 7o) greatly improving their activity. Optimized compound 7I has an excellent inhibition activity with IC50 values as low as 13 nM. We demonstrated that the compound 7I inhibited C9 deposition through the classical, the lectin, and the alternative pathways but had no influence on C3 and C4 depositions.

  DOI：

  10.1021/ml300005w

文献信息

• Discovery and Structural Modification of 1-Phenyl-3-(1-phenylethyl)urea Derivatives as Inhibitors of Complement
  作者：Mei Zhang、Xiao-Ying Yang、Wei Tang、Tom W. L. Groeneveld、Pei-Lan He、Feng-Hua Zhu、Jia Li、Wei Lu、Anna M. Blom、Jian-Ping Zuo、Fa-Jun Nan

  DOI：10.1021/ml300005w

  日期：2012.4.12

  A series of 1-phenyl-3-(1-phenylethyl)urea derivatives were identified as novel and potent complement inhibitors through structural modification of the original compound from high-throughput screening. Various analogues (7 and 13-15) were synthesized and identified as complement inhibitors, with the introduction of a five- or six-carbon chain (7c, 7d, 7k, 7I, and 7o) greatly improving their activity. Optimized compound 7I has an excellent inhibition activity with IC50 values as low as 13 nM. We demonstrated that the compound 7I inhibited C9 deposition through the classical, the lectin, and the alternative pathways but had no influence on C3 and C4 depositions.