2-{4-[2-amino-3-(4-fluorophenyl)-propionyl]-3-ethyl-piperazin-1-yl}-N-methyl-3-naphthalen-2-yl-propioamide hydrochloride | 686340-11-4

• 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: 2-{4-[2-amino-3-(4-fluorophenyl)-propionyl]-3-ethyl-piperazin-1-yl}-N-methyl-3-naphthalen-2-yl-propioamide hydrochloride
• 英文别名: 2-{4-[2-Amino-3-(4-fluorophenyl)-propionyl]-3-ethyl-piperazin-1-yl}-N-methyl-3-naphthalen-2-yl-propioamide；2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
• CAS: 686340-11-4
• 化学式: C₂₉H₃₅FN₄O₂
• 分子量: 490.621
• InChiKey: VVGAEZUOOXUCJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  78.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-{4-[2-amino-3-(4-fluorophenyl)-propionyl]-3-ethyl-piperazin-1-yl}-N-methyl-3-naphthalen-2-yl-propioamide hydrochloride 、 L-焦谷氨酸 在 N-甲基吗啉 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 4.0h， 生成 5-oxo-pyrrolidine-2-carboxylic acid [2-[2-ethyl-4-(1-methylcarbamoyl-2-naphthalen-2-yl-ethyl)-piperazine-1-yl]-1-(4-fluorobenzyl)-2-oxo-ethyl]-amide trifluoroacetate salt
  参考文献：
  名称：

  [EN] 2 - ALKYL - (2 - AMINO - 3 - ARYL - PROPIONYL) - PIPERAZINE DERIVATIVES AND RELATED COMPOUNDS AS MELANOCORTIN RECEPTOR LIGANDS FOR THE TREATMENT OF OBESITY
  [FR] LIGANDS DES RECEPTEURS DE LA MELANOCORTINE

  摘要：

  公开号：

  WO2004037797A3

文献信息

• Melanocortin receptor ligands
  申请人：Ebetino Hallock Frank

  公开号：US20050010031A1

  公开（公告）日：2005-01-13

  The present invention relates to compounds which comprise a nitrogen-containing ring scaffold substituted by an R 1 alkyl units selected from the group consisting of C 1 -C 12 linear or branched alkyl, C 3 -C 8 cyclic alkyl, C 2 -C 12 linear or branched alkenyl, or haloalkyl, for example, the 2-keto-3-alkylpiperazines having the formula: wherein R is selected from the group consisting of phenyl, 3-fluorophenyl, 4-fluorophenyl, 3,5-difluorophenyl, and 4-chlorophenyl; R 1 is selected from the group consisting of methyl, ethyl, propyl, isopropyl, butyl, isobutyl, sec-butyl, tert-butyl, cyclopropyl, cyclopropylmethyl, cyclopentyl, cyclopentylmethyl, cyclohexyl, cyclohexylmethyl, benzyl, allyl, 1-methylallyl, 2-methylallyl, but-2-enyl, and propargyll; R 7a is selected from the group consisting of hydrogen, —CO 2 H, —CONH 2 , —CONHCH 3 , and —CON(CH 3 ) 2 ; R 8 is benzyl, substituted benzyl, or naphthalen-2-ylmethyl.

  本发明涉及一种化合物，其包括一个含氮环骨架，该骨架被选自C1-C12直链或支链烷基，C3-C8环烷基，C2-C12直链或支链烯基或卤代烷基的R1烷基单元取代，例如，具有以下式子的2-酮基-3-烷基哌嗪： 其中R选自苯基，3-氟苯基，4-氟苯基，3,5-二氟苯基和4-氯苯基的群；R1选自甲基，乙基，丙基，异丙基，丁基，异丁基，叔丁基，环丙基，环丙基甲基，环戊基，环戊基甲基，环己基，环己基甲基，苄基，烯丙基，1-甲基烯丙基，2-甲基烯丙基，丁-2-烯基和丙炔基的群；R7a选自氢，-CO2H，-CONH2，-CONHCH3和-CON(CH3)2的群；R8为苄基，取代苄基或萘-2-基甲基。
• Inhibitors of Bcl-2
  申请人：CASE WESTERN RESERVE UNIVERSITY

  公开号：US11229641B2

  公开（公告）日：2022-01-25

  Compounds and pharmaceutical compositions thereof for inducing apoptosis in a cell expressing Bcl-2 and IP3R and their use in a method for treating neoplastic disorders in a subject.

  用于诱导表达 Bcl-2 和 IP3R 的细胞凋亡的化合物及其药物组合物，以及它们在治疗受试者肿瘤性疾病的方法中的用途。
• 2-ALKYL-(2-AMINO-3-ARYL-PROPIONYL)-PIPERAZINE DERIVATIVES AND RELATED COMPOUNDS AS MELANOCORTIN RECEPTOR LIGANDS FOR THE TREATMENT OF OBESITY
  申请人：THE PROCTER & GAMBLE COMPANY

  公开号：EP1556361A2

  公开（公告）日：2005-07-27
• INHIBITORS OF BCL-2
  申请人：CASE WESTERN RESERVE UNIVERSITY

  公开号：US20170224678A1

  公开（公告）日：2017-08-10

  Compounds and pharmaceutical compositions thereof for inducing apoptosis in a cell expressing Bcl-2 and IP 3 R and their use in a method for treating neoplastic disorders in a subject.
• US7132539B2
  申请人：——

  公开号：US7132539B2

  公开（公告）日：2006-11-07