3-(2-chloro-10H-phenothiazin-10-yl)-N-isopropyl-N,N-dimethylpropan-1-aminium bromide | 153871-19-3

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 3-(2-chloro-10H-phenothiazin-10-yl)-N-isopropyl-N,N-dimethylpropan-1-aminium bromide
• 英文别名: N-[3-(2-chlorophenothiazin-10-yl)propyl] dimethylisopropylammonium bromide；3-(2-Chlorophenothiazin-10-yl)propyl-dimethyl-propan-2-ylazanium;bromide
• CAS: 153871-19-3
• 化学式: Br*C₂₀H₂₆ClN₂S
• 分子量: 441.863
• InChiKey: RCEZFXXXWGHFHN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  28.5
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• [EN] NEW CLASS OF ANTIBIOTICS HAVING LOW MIC-VALUES TOWARDS DIFFERENT STRAINS OF BACTERIA<br/>[FR] NOUVELLE CLASSE D'ANTIBIOTIQUES AYANT DE FAIBLES CONCENTRATIONS MINIMALES INHIBITRICES (CMI) À L'ÉGARD DE DIFFÉRENTES SOUCHES DE BACTÉRIES
  申请人：UNIV COPENHAGEN

  公开号：WO2020216777A1

  公开（公告）日：2020-10-29

  The present invention relates to a composition comprising a compound of formula (I) wherein X is selected from the group consisting of S, Se, P, PO, SO, NR1, CR1, CR1R1 or C0-2-alkyl; Z is selected from the group consisting of hydrogen, a halogen, SR4, OR4, COR4 where R4 is a C1-12-alkyl; each R2 is independently selected from the group consisting of C1-6-alkyl, halogen, C3-8-cycloalkyl, OH, NH2, NHR1, N(R1)2, O-C1-6-alkyl, O-C3-8-cycloalkyl, NH-C1-6-alkyl, NH-C3-8- cycloalkyl, S-C1-6-alkyl, S-C3-8-cycloalkyl, aryl, heteroaryl, aryloxy, heteroaryloxy, arylamino, heteroarylamino, arylalkyl, heteroarylalkyl, arylalkyloxy and heteroarylalkyloxy; d is selected from 0, 1, 2, and 3; each R3 is independently selected from the group consisting of C1-6-alkyl, halogen, C3-8-cycloalkyl, OH, NH2, NHR1, N(R1)2, O-C1-6-alkyl, O-C3-8-cycloalkyl, NH-C1-6-alkyl, NH-C3-8-cycloalkyl, S-C1-6-alkyl, S-C3-8-cycloalkyl, aryl, heteroaryl, aryloxy, heteroaryloxy, arylamino, heteroarylamino, arylalkyl, heteroarylalkyl, arylalkyloxy and heteroarylalkyloxy; e is selected from 0, 1, 2, 3, and 4; R1 is selected from the group consisting of C1-6-alkyl, C3-8-cycloalkyl, aryl, heteroaryl, arylalkyl, heteroarylalkyl; R5 is N-(CHW)-N(Y1)(Y2)(Y3) or C=CH-(CHW)-N(Y1)(Y2)(Y3); each W is individually selected from the group consisting of linear or branched C1-6-alkyl or together with the nitrogen atom - N(Y1)(Y2)(Y3) - to which it is attached forms an optionally substituted nitrogen-containing heteroaryl or optionally substituted nitrogen-containing heterocyclyl together with Y1 where; Y1 is selected from the group consisting of C1-12-alkyl or together with the W and the nitrogen atom to which it is attached forms an optionally substituted nitrogen-containing heteroaryl or optionally substituted nitrogen-containing heterocyclyl; Y2 is selected from the group consisting of C1-12-alkyl; Y3 is selected from the group consisting of linear or branched C2-25-alkyl, linear or branched C2-25 alkenyl or linear or branched C2-25 alkynyl; where A is selected from any pharmaceutical relevant/acceptable anion/counterion; wherein if X is S and Z is a halogen then Y3 cannot be a C2-alkyl or a branched C3-alkyl; wherein if X is S and Z is hydrogen then Y3 cannot be C2-alkyl or linear or branched C5-alkyl. The invention also relates to anti-microbial composition for use as a medicament and for use in treating a microbial infection in a human subject.

  本发明涉及一种组合物，该组合物包括以下式(I)的化合物，其中X从S、Se、P、PO、SO、NR1、CR1、CR1R1或C0-2-烷基组成的群中选择；Z从氢、卤素、SR4、OR4、COR4选择，其中R4是C1-12-烷基；每个R2独立地从C1-6-烷基、卤素、C3-8-环烷基、OH、NH2、NHR1、N(R1)2、O-C1-6-烷基、O-C3-8-环烷基、NH-C1-6-烷基、NH-C3-8-环烷基、S-C1-6-烷基、S-C3-8-环烷基、芳基、杂环芳基、芳氧基、杂芳氧基、芳基氨基、杂芳基氨基、芳基烷基、杂芳基烷基、芳基氧基和杂芳基氧基组成的群中选择；d从0、1、2和3中选择；每个R3独立地从C1-6-烷基、卤素、C3-8-环烷基、OH、NH2、NHR1、N(R1)2、O-C1-6-烷基、O-C3-8-环烷基、NH-C1-6-烷基、NH-C3-8-环烷基、S-C1-6-烷基、S-C3-8-环烷基、芳基、杂环芳基、芳氧基、杂芳氧基、芳基氨基、杂芳基氨基、芳基烷基、杂芳基烷基、芳基氧基和杂芳基氧基组成的群中选择；e从0、1、2、3和4中选择；R1从C1-6-烷基、C3-8-环烷基、芳基、杂环芳基、芳基烷基、杂芳基烷基组成的群中选择；R5是N-(CHW)-N(Y1)(Y2)(Y3)或C=CH-(CHW)-N(Y1)(Y2)(Y3)；每个W单独从线性或支链的C1-6-烷基组成的群中选择，或者与氮原子-N(Y1)(Y2)(Y3)-形成一个可选择取代的含氮杂芳基或可选择取代的含氮杂环烷基，其中；Y1从C1-12-烷基中选择，或者与W和连接的氮原子形成一个可选择取代的含氮杂芳基或可选择取代的含氮杂环烷基；Y2从C1-12-烷基中选择；Y3从线性或支链的C2-25-烷基、线性或支链的C2-25-烯烃基或线性或支链的C2-25-炔烃基中选择；其中A从任何药用相关/可接受的阴离子/对离子中选择；其中如果X是S且Z是卤素，则Y3不能是C2-烷基或支链C3-烷基；其中如果X是S且Z是氢，则Y3不能是C2-烷基或线性或支链的C5-烷基。该发明还涉及用作药物和用于治疗人体主体中的微生物感染的抗微生物组合物。
• NEW CLASS OF ANTIBIOTICS HAVING LOW MIC-VALUES TOWARDS DIFFERENT STRAINS OF BACTERIA
  申请人：Københavns Universitet

  公开号：US20220313656A1

  公开（公告）日：2022-10-06

  The present invention relates to a composition comprising a compound of formula (I) wherein X is selected from the group consisting of S, Se, P, PO, SO, NR 1 , CR 1 , CR 1 R 1 or C 0-2 -alkyl; Z is selected from the group consisting of hydrogen, a halogen, SR 4 , OR 4 , COR 4 where R 4 is a C 1-12 -alkyl; each R 2 is independently selected from the group consisting of C 1-6 -alkyl, halogen, C 3-8 -cycloalkyl, OH, NH 2 , NHR 1 , N(R 1 ) 2 , O—C 1-6 -alkyl, O—C 3-8 -cycloalkyl, NH—C 1-6 -alkyl, NH—C 3-8 -cycloalkyl, S—C 1-6 -alkyl, S—C 3-8 -cycloalkyl, aryl, heteroaryl, aryloxy, heteroaryloxy, arylamino, heteroarylamino, arylalkyl, heteroarylalkyl, arylalkyloxy and heteroarylalkyloxy; d is selected from 0, 1, 2, and 3; each R 3 is independently selected from the group consisting of C 1-6 -alkyl, halogen, C 3-8 -cycloalkyl, OH, NH 2 , NHR 1 , N(R 1 ) 2 , O—C 1-6 -alkyl, O—C 3-8 -cycloalkyl, NH—C 1-6 -alkyl, NH—C 3-8 -cycloalkyl, S—C 1-6 -alkyl, S-C3-8-cycloalkyl, aryl, heteroaryl, aryloxy, heteroaryloxy, arylamino, heteroarylamino, arylalkyl, heteroarylalkyl, arylalkyloxy and heteroarylalkyloxy; e is selected from 0, 1, 2, 3, and 4; R 1 is selected from the group consisting of C 1-6 -alkyl, C 3-8 -cycloalkyl, aryl, heteroaryl, arylalkyl, heteroarylalkyl; R 5 is N—(CHW)—N(Y 1 )(Y 2 )(Y 3 ) or C═CH—(CHW)—N(Y 1 )(Y 2 )(Y 3 ); each W is individually selected from the group consisting of linear or branched C 1-6 -alkyl or together with the nitrogen atom —N(Y 1 )(Y 2 )(Y 3 )— to which it is attached forms an optionally substituted nitrogen-containing heteroaryl or optionally substituted nitrogen-containing heterocyclyl together with Y 1 where; Y 1 is selected from the group consisting of C 1-12 -alkyl or together with the W and the nitrogen atom to which it is attached forms an optionally substituted nitrogen-containing heteroaryl or optionally substituted nitrogen-containing heterocyclyl; Y 2 is selected from the group consisting of C 1-12 -alkyl; Y 3 is selected from the group consisting of linear or branched C 2-25 -alkyl, linear or branched C 2-25 alkenyl or linear or branched C 2-25 alkynyl; where A is selected from any pharmaceutical relevant/acceptable anion/counterion; wherein if X is S and Z is a halogen then Y 3 cannot be a C 2 -alkyl or a branched C 3 -alkyl; wherein if X is S and Z is hydrogen then Y 3 cannot be C 2 -alkyl or linear or branched C 5 -alkyl. The invention also relates to anti-microbial composition for use as a medicament and for use in treating a microbial infection in a human subject.
• US5550143A
  申请人：——

  公开号：US5550143A

  公开（公告）日：1996-08-27
• US5597819A
  申请人：——

  公开号：US5597819A

  公开（公告）日：1997-01-28
• US5654323A
  申请人：——

  公开号：US5654323A

  公开（公告）日：1997-08-05