methyl (5S,6R,8R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-16-oxa-4b,8a,14-triaza-5,8-methanodibenzo[b,h]cycloocta[jkl]cyclopenta[e]-as-indacene-6-carboxylate | 260388-68-9

• 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 (5S,6R,8R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-16-oxa-4b,8a,14-triaza-5,8-methanodibenzo[b,h]cycloocta[jkl]cyclopenta[e]-as-indacene-6-carboxylate
• CAS: 260388-68-9
• 化学式: C₂₈H₂₃N₃O₆
• 分子量: 497.507
• InChiKey: QEVHMZCHDFXIBN-KEFSCGHKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  37.0
• 可旋转键数：
  2.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  114.95
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  乙硫醇 、 methyl (5S,6R,8R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-16-oxa-4b,8a,14-triaza-5,8-methanodibenzo[b,h]cycloocta[jkl]cyclopenta[e]-as-indacene-6-carboxylate 在 camphor-10-sulfonic acid 作用下， 以 二氯甲烷 为溶剂， 生成 methyl (15S,16R,18R)-10-(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(13),9,11,20,22,24,26-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 (5S,6R,8R)-6-acetoxy-14-acetyl-2-formyl-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-16-oxa-4b,8a,14-triaza-5,8-methanodibenzo[b,h]cycloocta[jkl]cyclopenta[e]-as-indacene-6-carboxylate 在 sodium tetrahydroborate 、 sodium methylate 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 methyl (5S,6R,8R)-6-hydroxy-2-(hydroxymethyl)-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-16-oxa-4b,8a,14-triaza-5,8-methanodibenzo[b,h]cycloocta[jkl]cyclopenta[e]-as-indacene-6-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