methyl (15S,16R,18R)-4-acetyl-16-acetyloxy-23-(hydroxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate | 118777-60-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: methyl (15S,16R,18R)-4-acetyl-16-acetyloxy-23-(hydroxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
• CAS: 118777-60-9
• 化学式: C₃₂H₂₇N₃O₈
• 分子量: 581.582
• InChiKey: LJFABMVXSRNIIZ-MWOZDUBJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  43
• 可旋转键数：
  5
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  129
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  methyl (15S,16R,18R)-4-acetyl-16-acetyloxy-23-(hydroxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate 在 camphor-10-sulfonic acid 、 sodium methylate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 methyl (15S,16R,18R)-23-(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
  参考文献：
  名称：

  Mixed lineage kinase activity of indolocarbazole analogues

  摘要：

  The MLKI-3 activity for a series of analogues of the indolocarbazole K-252a is reported. Addition of 3,9-bis-alkylthiomethyl groups to K-252a results in potent and selective MLK inhibitors. The in vitro and in vivo survival promoting activity of bis-isopropylthiomethyl-K-252a (16, CEP-11004/KT-8138)is reported. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00690-4
• 作为产物：
  描述：

  methyl (15S,16R,18R)-4-acetyl-16-acetyloxy-23-formyl-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate 在 sodium tetrahydroborate 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 methyl (15S,16R,18R)-4-acetyl-16-acetyloxy-23-(hydroxymethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
  参考文献：
  名称：

  Mixed lineage kinase activity of indolocarbazole analogues

  摘要：

  The MLKI-3 activity for a series of analogues of the indolocarbazole K-252a is reported. Addition of 3,9-bis-alkylthiomethyl groups to K-252a results in potent and selective MLK inhibitors. The in vitro and in vivo survival promoting activity of bis-isopropylthiomethyl-K-252a (16, CEP-11004/KT-8138)is reported. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00690-4

文献信息

• MURAKATA, CHIKARA;SATO, AKIRA;TAKAHASHI, MITSURU;KOBAYASHI, EIJI;MORIMOTO+
  作者：MURAKATA, CHIKARA、SATO, AKIRA、TAKAHASHI, MITSURU、KOBAYASHI, EIJI、MORIMOTO+

  DOI：——

  日期：——