(2R)-cyclohexyl[(4-{4-[(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzoyl)amino]piperidin-1-yl}butanoyl)amino]acetic acid | 1021853-23-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 蝶啶及其衍生物
• 英文名称: (2R)-cyclohexyl[(4-{4-[(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzoyl)amino]piperidin-1-yl}butanoyl)amino]acetic acid
• 英文别名: (2R)-2-cyclohexyl-2-[4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoylamino]acetic acid
• CAS: 1021853-23-5
• 化学式: C₃₉H₅₆N₈O₆
• 分子量: 732.924
• InChiKey: TVCNIMWTCINBGW-KAODMTDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  53
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  169
• 氢给体数：
  4
• 氢受体数：
  11

文献信息

• PTERIDINE DERIVATIVES AS POLO-LIKE KINASE INHIBITORS USEFUL IN THE TREATMENT OF CANCER
  申请人：Philips Oliver James

  公开号：US20100004250A1

  公开（公告）日：2010-01-07

  Compounds of formula (I) are inhibitors of Polo-like kinases (PLKs), and are useful, inter alia, in the treatment of proliferative diseases: wherein R 1 is hydrogen, or a (C 1 -C 6 )alkyl, (C 2 -C 6 )alkenyl, (C 2 -C 6 )alkynyl or (C 3 -C 6 )cycloalkyl group; R 2 is hydrogen, or an optionally substituted (C 1 -C 6 )alkyl, (C 2 -C 6 )alkenyl, (C 2 -C 6 )alkynyl or (C 3 -C 6 )cycloalkyl group; R 3 and R 3 ′ are independently selected from hydrogen, —CN, hydroxyl, halogen, optionally substituted (C 1 -C 6 )alkyl, (C 2 -C 6 )alkenyl, (C 2 -C 6 )alkynyl or (C 3 -C 6 )cycloalkyl, —NR 6 R 7 or C 1 -C 4 alkoxy, wherein R 6 and R 7 are independently hydrogen or optionally substituted (C 1 -C 6 )alkyl; ring A is an optionally substituted mono- or bi-cyclic carbocyclic or heterocyclic ring or ring system having up to 12 ring atoms; T is a radical of formula (II) R 4 R 5 CH—NH—Y-L 1 -X 1 —  (II) Wherein R 4 is a carboxylic acid group (—COOH), or an ester group which is hydrolysable by one or more intracellular esterase enzymes to a carboxylic acid group; R 5 is the side chain of a natural or non-natural alpha amino acid; and the linker radical —Y-L 1 -X 1 is as defined in the claims.

  式(I)的化合物是Polo-like激酶(PLKs)的抑制剂，可用于治疗增殖性疾病，其中R1是氢，或(C1-C6)烷基，(C2-C6)烯基，(C2-C6)炔基或(C3-C6)环烷基；R2是氢，或可选取代的(C1-C6)烷基，(C2-C6)烯基，(C2-C6)炔基或(C3-C6)环烷基；R3和R3'分别选自氢，—CN，羟基，卤素，可选取代的(C1-C6)烷基，(C2-C6)烯基，(C2-C6)炔基或(C3-C6)环烷基，—NR6R7或C1-C4烷氧基，其中R6和R7分别是氢或可选取代的(C1-C6)烷基；环A是可选取代的具有最多12个环原子的单环或双环碳环或杂环；T是式(II)的基团R4R5CH—NH—Y-L1-X1—  (II)其中R4是羧酸基(—COOH)，或可被一个或多个细胞内酯酶酶水解为羧酸基的酯基；R5是天然或非天然α氨基酸的侧链；连接基团—Y-L1-X1如权利要求所定义。