KNI-10761 | 1246081-15-1

• 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-10761
• 英文别名: (R)-3-((2S,3S)-3-(2-(4-(2-(dimethylamino)ethylamino)-2,6-dimethylphenoxy)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-[4-[2-(dimethylamino)ethylamino]-2,6-dimethylphenoxy]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: 1246081-15-1
• 化学式: C₃₉H₅₁N₅O₆S
• 分子量: 717.93
• InChiKey: MXFYEUZYULOCTL-SQKWSBCUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 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

• 作为产物：
  描述：

  (R)-N-[(1S,2R)-2-hydroxyindan-1-yl]-3-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide hydrochloride 、 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 KNI-10761
  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

文献信息

• Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution
  作者：Takuya Miura、Koushi Hidaka、Tsuyoshi Uemura、Keisuke Kashimoto、Yuto Hori、Yuko Kawasaki、Adam J. Ruben、Ernesto Freire、Tooru Kimura、Yoshiaki Kiso

  DOI：10.1016/j.bmcl.2010.06.099

  日期：2010.8

  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.