N-(3,4-Dichlorophenyl)-1-(methylsulfonyl)-N-{3-[4-({4-[(methylsulfonyl)amino]phenyl}sulfonyl)-1-piperidinyl]propyl}-4-piperidinecarboxamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(3,4-Dichlorophenyl)-1-(methylsulfonyl)-N-{3-[4-({4-[(methylsulfonyl)amino]phenyl}sulfonyl)-1-piperidinyl]propyl}-4-piperidinecarboxamide
• 英文别名: N-(3,4-dichlorophenyl)-N-[3-[4-[4-(methanesulfonamido)phenyl]sulfonylpiperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
• 化学式: C₂₈H₃₈Cl₂N₄O₇S₃
• 分子量: 709.736
• InChiKey: NCFIDHOXVBDHAP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  44
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  166
• 氢给体数：
  1
• 氢受体数：
  10

文献信息

• [EN] CYCLIC AMINE COMPOUNDS AS CCR5 ANTAGONISTS<br/>[FR] COMPOSES D'AMINE CYCLIQUE UTILISES COMME ANTAGONISTES DE CCR5
  申请人：TAKEDA CHEMICAL INDUSTRIES LTD

  公开号：WO2001025200A1

  公开（公告）日：2001-04-12

  A compound of formula (I) (wherein R1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R?1 and R2¿ may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N?+-R5 •Y-(R5¿ is a hydrocarbon group; Y- is a counter anion); R3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group(s) other than oxo; G1 is a bond, CO or SO¿2; G?2 is CO, SO¿2?, NHCO, CONH or OCO; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group(s) when G?1¿ is a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in human (e.g. AIDS).

  化合物式为（I）（其中R1是氢原子，可被取代的碳氢基团，可被取代的非芳香杂环基团，R2是可被取代的碳氢基团，可被取代的非芳香杂环基团，或R1和R2可以与A一起结合形成可被取代的杂环基团；A是N或N+ -R5 • Y-（R5是碳氢基团；Y-是反离子）；R3是可被取代的环烃基团或可被取代的杂环基团；n为0或1；R4是氢原子，可被取代的碳氢基团，可被取代的杂环基团，可被取代的烷氧基，可被取代的芳氧基，或可被取代的氨基，E是可被除氧基以外的基取代的二价脂肪烃基团；G1是键，CO或SO2；G2是CO，SO2，NHCO，CONH或OCO；J是甲基或氮原子；Q和R中的每一个都是一个键或一个可被取代的二价C1-3脂肪基团；前提是当G2是OCO时，J是甲基，当另一个是键时，其中一个不是键，当G1是键时，Q和R中的每一个都没有被氧基团取代）或其盐具有强效的CCR5拮抗活性，并可用于人类各种HIV感染疾病（例如艾滋病）的治疗或预防。
• Use of compounds having ccr antagonism
  申请人：Tsuchimori Noboru

  公开号：US20050245537A1

  公开（公告）日：2005-11-03

  It is intended to provide preventives/remedies for graft-versus-host disease and/or rejection in organ or bone marrow transplantation, rheumatoid arthritis, autoimmune diseases, allergic diseases, ischemic cerebral cell injury, myocardial infarction, chronic nephritis and arteriosclerosis. The above object can be achieved by preventives/remedies for graft-versus-host disease and/or rejection in organ or bone marrow transplantation, rheumatoid arthritis, autoimmune diseases, allergic diseases, ischemic cerebral cell injury, myocardial infarction, chronic nephritis and arteriosclerosis characterized by containing a specific compound having a CCR (CC chemokine receptor) antagonism.

  本发明旨在为移植手术中的移植物抗宿主病和/或排斥反应、类风湿性关节炎、自身免疫疾病、过敏性疾病、缺血性脑细胞损伤、心肌梗死、慢性肾炎和动脉硬化提供预防和治疗措施。上述目标可以通过包含具有CCR（CC趋化因子受体）拮抗作用的特定化合物的移植物抗宿主病和/或排斥反应、类风湿性关节炎、自身免疫疾病、过敏性疾病、缺血性脑细胞损伤、心肌梗死、慢性肾炎和动脉硬化的预防和治疗措施来实现。
• Cyclic amine compounds as CCR5 antagonists
  申请人：——

  公开号：US20030114443A1

  公开（公告）日：2003-06-19

  A compound of formula (I) (wherein R 1 is a hydrogen atom, a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, R 2 is a hydrocarbon group which may be substituted, a non-aromatic heterocyclic group which may be substituted, or R 1 and R 2 may combine to each other together with A to form a heterocyclic group which may be substituted; A is N or N + —R 5 .Y − (R 5 is a hydrocarbon group; Y − is a counter anion); R 3 is a cyclic hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; n is 0 or 1; R 4 is a hydrogen atom, a hydrocarbon group which may be substituted, a heterocyclic group which may be substituted, an alkoxy group which may be substituted, an aryloxy group which may be substituted, or an amino group which may be substituted, E is a divalent aliphatic hydrocarbon group which may be substituted by group(s) other than oxo; G 1 is a bond, CO or SO 2 ; G 2 is CO, SO 2 , NHCO, CONH or OCO; J is methine or a nitrogen atom; and each of Q and R is a bond or a divalent C 1-3 aliphatic hydrocarbon which may be substituted; provided that J is methine when G 2 is OCO, that one of Q and R is not a bond when the other is a bond and that each of Q and R is not substituted by oxo group(s) when G 1 is a bond) or a salt thereof has a potent CCR5 antagonistic activity and can be advantageously used for the treatment or prevention of infectious disease of various HIV in human (e.g. AIDS).

  化合物的式子 (I) (其中R1是氢原子、可以被取代的碳氢基团、可以被取代的非芳香族杂环基团，R2是可以被取代的碳氢基团、可以被取代的非芳香族杂环基团，或R1和R2可以与A结合形成可以被取代的杂环基团；A是N或N+—R5.Y−(R5是碳氢基团；Y−是反离子)；R3是可以被取代的环烃基团或可以被取代的杂环基团；n为0或1；R4是氢原子、可以被取代的碳氢基团、可以被取代的杂环基团、可以被取代的烷氧基、可以被取代的芳氧基，或可以被取代的氨基团；E是可以被取代的二价脂肪烃基团，该基团可以被除氧基团外的其他基团取代；G1是键、CO或SO2；G2是CO、SO2、NHCO、CONH或OCO；J是甲基或氮原子；Q和R中的每一个都是键或可以被取代的二价C1-3脂肪基团；但是当G2是OCO时，J是甲基；当Q和R中的一个是键时，另一个不是键；当G1是键时，Q和R中的每一个都没有被氧基团取代)或其盐具有强效的CCR5拮抗活性，可以用于治疗或预防人类各种HIV感染性疾病（例如艾滋病）。
• USE OF COMPOUNDS HAVING CCR ANTAGONISM
  申请人：TSUCHIMORI Noboru

  公开号：US20100216871A1

  公开（公告）日：2010-08-26

  It is intended to provide preventives/remedies for graft-versus-host disease and/or rejection in organ or bone marrow transplantation, rheumatoid arthritis, autoimmune diseases, allergic diseases, ischemic cerebral cell injury, myocardial infarction, chronic nephritis and arteriosclerosis. The above object can be achieved by preventives/remedies for graft-versus-host disease and/or rejection in organ or bone marrow transplantation, rheumatoid arthritis, autoimmune diseases, allergic diseases, ischemic cerebral cell injury, myocardial infarction, chronic nephritis and arteriosclerosis characterized by containing a specific compound having a CCR (CC chemokine receptor) antagonism.

  本发明旨在提供预防/治疗移植物抗宿主病和/或器官或骨髓移植排斥、类风湿性关节炎、自身免疫性疾病、过敏性疾病、缺血性脑细胞损伤、心肌梗死、慢性肾炎和动脉硬化的预防/治疗方法。上述目的可以通过包含具有CCR（CC趋化因子受体）拮抗作用的特定化合物的移植物抗宿主病和/或器官或骨髓移植排斥、类风湿性关节炎、自身免疫性疾病、过敏性疾病、缺血性脑细胞损伤、心肌梗死、慢性肾炎和动脉硬化的预防/治疗方法来实现。
• MEDICINAL COMPOSITIONS FOR ORAL USE
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1354587A1

  公开（公告）日：2003-10-22

  An oral pharmaceutical composition of the present invention, which contains a compound having CCR5 antagonistic action dissolved or dispersed in an amphiphilic substance-containing carrier, shows less dispersion in the blood concentration of a compound having CCR5 antagonistic action or a salt thereof, shows extremely fine oral absorption, and makes a preparation for oral administration useful for the prophylaxis or treatment of various HIV infectious diseases in human.

  本发明的一种口服药物组合物含有溶解或分散在含两亲物质载体中的具有 CCR5 拮抗作用的化合物，具有 CCR5 拮抗作用的化合物或其盐在血液中的浓度分散较少，口服吸收极好，是一种可用于预防或治疗人类各种艾滋病毒感染性疾病的口服制剂。