3-{6-methyl-1-phenyl-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl}-3-oxopropan-1-amine | 861657-94-5

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 哈马拉生物碱
• 英文名称: 3-{6-methyl-1-phenyl-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl}-3-oxopropan-1-amine
• 英文别名: 3-Amino-1-(1,3,4,9-tetrahydro-6-methyl-1-phenyl-2H-pyrido[3,4-b]indol-2-yl)-1-propanone；3-amino-1-(6-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
• CAS: 861657-94-5
• 化学式: C₂₁H₂₃N₃O
• 分子量: 333.433
• InChiKey: DJHNMCPRBYIBLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  62.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-{6-methyl-1-phenyl-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl}-3-oxopropan-1-amine
  参考文献：
  名称：

  The discovery of tetrahydro-β-carbolines as inhibitors of the kinesin Eg5

  摘要：

  A series of tetrahydro-beta-carbolines were identified by HTS as inhibitors of the kinesin Eg5. Molecular modeling and medicinal chemistry techniques were employed to explore the SAR for this series with a focus of removing potential metabolic liabilities and improving cellular potency. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.012

文献信息

• Tetrahydrocarboline compounds as anticancer agents
  申请人：Wang Weibo

  公开号：US20050215580A1

  公开（公告）日：2005-09-29

  Tetrahydrocarboline compounds, pharmaceutically acceptable salts, and prodrugs thereof; compositions that include a pharmaceutically acceptable carrier and one or more of the tetrahydrocarboline compounds, either alone or in combination with at least one additional therapeutic agent. Methods of using the tetrahydrocarboline compounds, either alone or in combination with at least one additional therapeutic agent, in the prophylaxis or treatment of proliferative diseases.

  四氢吲哚烷类化合物，药用可接受盐和前药；包括药用可接受载体和一种或多种四氢吲哚烷类化合物的组合物，可以单独使用或与至少一种其他治疗剂联合使用。使用四氢吲哚烷类化合物的方法，可以单独使用或与至少一种其他治疗剂联合使用，用于预防或治疗增殖性疾病。
• US7855295B2
  申请人：——

  公开号：US7855295B2

  公开（公告）日：2010-12-21
• The discovery of tetrahydro-β-carbolines as inhibitors of the kinesin Eg5
  作者：Paul A. Barsanti、Weibo Wang、Zhi-Jie Ni、David Duhl、Nathan Brammeier、Eric Martin、Dirksen Bussiere、Annette O. Walter

  DOI：10.1016/j.bmcl.2009.11.012

  日期：2010.1

  A series of tetrahydro-beta-carbolines were identified by HTS as inhibitors of the kinesin Eg5. Molecular modeling and medicinal chemistry techniques were employed to explore the SAR for this series with a focus of removing potential metabolic liabilities and improving cellular potency. (C) 2009 Elsevier Ltd. All rights reserved.