KNI-10740 | 1246081-17-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: KNI-10740
• 英文别名: (R)-3-((2S,3S)-3-(2-(2,6-dimethyl-4-(methyl(2-(methylamino)ethyl)amino)phenoxy)acetamido)-2-hydroxy-4-phenylbutanoyl)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5,5-dimethylthiazolidine-4-carboxamide；(4R)-3-[(2S,3S)-3-[[2-[2,6-dimethyl-4-[methyl-[2-(methylamino)ethyl]amino]phenoxy]acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• CAS: 1246081-17-3
• 化学式: C₃₉H₅₁N₅O₆S
• 分子量: 717.93
• InChiKey: LDLOTPBPEFKMMQ-SQKWSBCUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  51
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  169
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 KNI-10740 在 sodium cyanoborohydride 、 三乙胺 作用下， 以 甲醇 为溶剂， 生成 KNI-10743
  参考文献：
  名称：

  Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution

  摘要：

  We attached 2-aminoethylamino groups to allophenylnorstatine-containing plasmepsin (Plm) inhibitors and investigated SAR of the methyl or ethyl substitutions on the amino groups. Unexpectedly, compounds 22 (KNI-10743) and 25 (KNI-10742) exhibited extremely potent Plm II inhibitory activities (K-i < 0.1 nM). Moreover, among our peptidomimetic Plm inhibitors, we identified the compounds with the highest antimalarial activity using a SYBR Green I-based fluorescence assay. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.099
• 作为产物：
  描述：

  在 盐酸 、 水 、 苯甲醚 作用下， 以 1,4-二氧六环 为溶剂， 生成 KNI-10740
  参考文献：
  名称：

  Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution

  摘要：

  We attached 2-aminoethylamino groups to allophenylnorstatine-containing plasmepsin (Plm) inhibitors and investigated SAR of the methyl or ethyl substitutions on the amino groups. Unexpectedly, compounds 22 (KNI-10743) and 25 (KNI-10742) exhibited extremely potent Plm II inhibitory activities (K-i < 0.1 nM). Moreover, among our peptidomimetic Plm inhibitors, we identified the compounds with the highest antimalarial activity using a SYBR Green I-based fluorescence assay. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.099