(2S)-2-amino-N-{4-[(9,10-dioxoanthryl)amino]cyclohexyl}-3-(4-chlorophenyl)propanamide trifluoroacetate salt

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S)-2-amino-N-{4-[(9,10-dioxoanthryl)amino]cyclohexyl}-3-(4-chlorophenyl)propanamide trifluoroacetate salt
• 英文别名: (2S)-2-amino-3-(4-chlorophenyl)-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide;2,2,2-trifluoroacetic acid
• 化学式: C₂HF₃O₂*C₂₉H₂₈ClN₃O₃
• 分子量: 616.037
• InChiKey: ZUBMBWDETLLZHA-ISZWPIOLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  43
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  139
• 氢给体数：
  4
• 氢受体数：
  10

文献信息

• Anthracene derivatives as anti-cancer agents
  申请人：——

  公开号：US20030130272A1

  公开（公告）日：2003-07-10

  Use of compound of Formula (I): at least one of R 1 , R 2 , R 5 and R 6 is a group —AB and the others are independently selected from hydrogen, hydroxy, alkoxy or acyloxy, a group —AB a group -amino-(R 7 ) n X—Y wherein R 7 is a divalent organic radical and n is 0 or 1; R 3 and R 4 are independently oxo, hydroxy or hydrogen; the or each A is independently a spacer group of formula -amino-(R 7 ) n —X— which is bonded to the anthracene ring via the amino group nitrogen and to B via —X—, X is independently selected from O, NH and C(O); B is an amino acid residue or a peptide group or isostere thereof and Y is hydrogen or a capping group, or a physiologically acceptable derivative of such compound for the manufacture of a medicament for the treatment of cancers or microbial infections having cells exhibiting topoisomerase I activity characterised in that the group -amino-(R 7 ) n —X— incorporates an optionally substituted heterocyclic ring directly attached to the anthroquinone ring through an amino nitrogen in the heterocycclic ring, or an optionally substituted heterocyclic or carbocyclic ring that is spaced from the anthraquinone ring by no more than an amino nitrogen and up to four carbon atoms.

  使用化合物Formula (I)：R1、R2、R5和R6中至少一个是群组—AB，其余的可独立选择氢、羟基、烷氧基或酰氧基，一个群组—AB，一个群组-amino-(R7)nX—Y，其中R7是二价有机基团，n为0或1；R3和R4独立地为氧、羟基或氢；每个A独立地为配体基团，其公式为-amino-(R7)n—X—，通过氨基氮与蒽环键合，并通过—X—与B键合，X独立地选择自O、NH和C(O)；B为氨基酸残基或肽基团或其异构体，Y为氢或一个封端基团，或其生理可接受的衍生物，用于制造治疗癌症或微生物感染的药物，这些疾病的细胞具有拓扑异构酶I活性，其特点在于群组-amino-(R7)n—X—包含一个可选择取代的杂环直接通过杂环环中的氨基氮与蒽醌环键合，或通过不超过一个氨基氮和最多四个碳原子与蒽醌环相距的可选择取代的杂环或碳环。
• [EN] ANTHRACENE DERIVATIVES AS ANTI-CANCER AGENTS<br/>[FR] DERIVES D'ANTHRACENE UTILISES COMME AGENTS ANTICANCEREUX (III)
  申请人：BTG INT LTD

  公开号：WO2001044190A1

  公开（公告）日：2001-06-21

  Use of compound of Formula (I): at least one of R?1, R2, R5 and R6¿ is a group -AB and the others are independently selected from hydrogen, hydroxy, alkoxy or acyloxy, a group -AB a group -amino-(R7)nX-Y wherein R7 is a divalent organic radical and n is 0 or 1; R?3 and R4¿ are independently oxo, hydroxy or hydrogen; the or each A is independently a spacer group of formula -amino-(R7)n-X- which is bonded to the anthracene ring via the amino group nitrogen and to B via -X-, X is independently selected from O, NH and C(O); B is an amino acid residue or a peptide group or isostere thereof and Y is hydrogen or a capping group, or a physiologically acceptable derivative of such compound for the manufacture of a medicament for the treatment of cancers or microbial infections having cells exhibiting topoisomerase I activity characterised in that the group -amino-(R7)n-X- incorporates an optionally substituted heterocyclic ring directly attached to the anthroquinone ring through an amino nitrogen in the heterocycclic ring, or an optionally substituted heterocyclic or carbocyclic ring that is spaced from the anthraquinone ring by no more than an amino nitrogen and up to four carbon atoms.

  化合物的公式（I）的使用：至少R?1，R2，R5和R6¿中的一个是-AB基团，其余的独立选择自氢，羟基，烷氧基或酰氧基，一个-AB基团一个-氨基-（R7）nX-Y基团，其中R7是二价有机基团，n为0或1; R?3和R4¿独立地为氧，羟基或氢; 每个A独立地为公式-amino-（R7）n-X-的间隔基团，通过氨基氮与蒽环连接，并通过-X-与B连接，X独立选择自O，NH和C（O）; B是氨基酸残基或肽基团或其同分异构体，Y是氢或顶端基团，或其生理上可接受的衍生物，用于制造用于治疗细胞表现出拓扑异构酶I活性的癌症或微生物感染的药物，其特征在于-氨基-（R7）n-X-基团是直接通过杂环环上的氨基氮与蒽醌环结合的可选取代杂环环，或者是与蒽醌环之间最多一个氨基氮和四个碳原子的间隔的可选取代杂环或碳环。
• ANTHRACENE DERIVATIVES AS ANTI-CANCER AGENTS
  申请人：BTG INTERNATIONAL LIMITED

  公开号：EP1244624A1

  公开（公告）日：2002-10-02