2-[[(3-氯-2-羟基丙基)-(吡啶-2-基甲基)氨基]甲基]苯酚 | 287183-56-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-[[(3-氯-2-羟基丙基)-(吡啶-2-基甲基)氨基]甲基]苯酚
• 英文名称: 2-({(3-Chloro-2-hydroxypropyl)[(pyridin-2-yl)methyl]amino}methyl)phenol
• 英文别名: 2-[[(3-chloro-2-hydroxypropyl)-(pyridin-2-ylmethyl)amino]methyl]phenol
• CAS: 287183-56-6
• 化学式: C₁₆H₁₉ClN₂O₂
• 分子量: 306.79
• InChiKey: GBRVIMWXFYSBIU-UHFFFAOYSA-N

物化性质

• 沸点：
  462.5±45.0 °C(Predicted)
• 密度：
  1.274±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  56.6
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• [EN] COMPOUNDS FOR PREVENTING MIGRATION OF CANCER CELLS<br/>[FR] COMPOSÉS DESTINÉS À PRÉVENIR LA MIGRATION DE CELLULES CANCÉREUSES
  申请人：DEUTSCHES KREBSFORSCH

  公开号：WO2021064175A1

  公开（公告）日：2021-04-08

  The present invention relates to a composition for use in preventing migration of cancer cells in a subject known or suspected to suffer from cancer, the composition comprising at least one metal complex having the structure (I), formula (I), wherein M is a metal, preferably selected from the group consisting of copper, iron, manganese and zinc, X is Xa or Xb, wherein Xa is selected from the group consisting of O, S and -N(R1)-, wherein R1 is H or alkyl, and wherein Xb is a group forming a coordinate covalent bond to a second metal M', preferably a group O, S or -N(R1)-, wherein M' is preferably selected from the group consisting of copper, iron, manganese and zinc, and wherein M' and M may be the same or different and are preferably the same, Z1 and Z2, are independently of each other a, substituted or unsubstituted, -Aryl-O-, -Aryl-N- or heteroaryl group, Y is Ya or Yb, wherein Ya is selected from the group consisting of H, alkyl, -OH, -SH, halogen, and -NR3R4, wherein R3 and R4, are independently of each other selected from H and alkyl, preferably R3 and R4 are both H, and wherein Yb is a group forming a coordinate covalent bond to M or M', preferably Yb is a group O, S or -N(RYb1RYb2), wherein RYb1 and RYb1, are, independently of each other, H or alkyl, preferably H, and wherein n and m are integers, which are independently of each other, 0 or 1, Y2 is water or a halogen, and wherein Y3 is water or a halogen. The present invention further relates to a combined preparation comprising the aforesaid composition as well as to an in vitro method, for determining whether cancer cells are susceptible to immobilizing by the aforesaid compound.

  本发明涉及一种用于防止癌细胞在已知或疑似患有癌症的受试者中迁移的组合物，该组合物包括至少一种具有结构（I）的金属络合物，式（I），其中M是金属，优选选自铜、铁、锰和锌组成的群，X是Xa或Xb，其中Xa选自O、S和-N(R1)-组成的群，其中R1是H或烷基，Xb是形成与第二金属M'的配位共价键的基团，优选是O、S或-N(R1)-组成的群，其中M'优选选自铜、铁、锰和锌组成的群，M'和M可以相同也可以不同，优选相同，Z1和Z2独立地是取代或未取代的芳基-O-、芳基-N-或杂环芳基，Y是Ya或Yb，其中Ya选自H、烷基、-OH、-SH、卤素和-NR3R4组成的群，其中R3和R4独立地选自H和烷基，优选R3和R4都是H，Yb是形成与M或M'的配位共价键的基团，优选是O、S或-N(RYb1RYb2)组成的群，其中RYb1和RYb1独立地是H或烷基，优选是H，n和m是整数，独立地是0或1，Y2是水或卤素，Y3是水或卤素。本发明还涉及一种包括上述组合物的联合制剂，以及一种体外方法，用于确定癌细胞是否容易被上述化合物固定。
• COMPOUNDS FOR PREVENTING MIGRATION OF CANCER CELLS
  申请人：Deutsches Krebsforschungszentrum

  公开号：US20220401402A1

  公开（公告）日：2022-12-22

  The present invention relates to a composition for use in preventing migration of cancer cells in a subject known or suspected to suffer from cancer, the composition comprising at least one metal complex having the structure (I), formula (I), wherein M is a metal, preferably selected from the group consisting of copper, iron, manganese and zinc, X is X a or X b , wherein X a is selected from the group consisting of O, S and —N(R 1 )—, wherein R 1 is H or alkyl, and wherein X b is a group forming a coordinate covalent bond to a second metal M′, preferably a group O, S or —N(R 1 )—, wherein M′ is preferably selected from the group consisting of copper, iron, manganese and zinc, and wherein M′ and M may be the same or different and are preferably the same, Z 1 and Z 2 are independently of each other a, substituted or unsubstituted, -Aryl-O—, -Aryl-N— or heteroaryl group, Y is Y a or Y b , wherein Y a is selected from the group consisting of H, alkyl, —OH, —SH, halogen, and —NR 3 R 4 , wherein R 3 and R 4 , are independently of each other selected from H and alkyl, preferably R 3 and R 4 are both H, and wherein Y b is a group forming a coordinate covalent bond to M or M′, preferably Y b is a group O, S or —N(R Yb1 R Yb2 ), wherein R Yb1 and R Yb1 , are, independently of each other, H or alkyl, preferably H, and wherein n and m are integers, which are independently of each other, 0 or 1, Y 2 is water or a halogen, and wherein Y 3 is water or a halogen. The present invention further relates to a combined preparation comprising the aforesaid composition as well as to an in vitro method, for determining whether cancer cells are susceptible to immobilizing by the aforesaid compound.