Benzyl 3-hydroxymethyl cyclobutanecarboxylic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: Benzyl 3-hydroxymethyl cyclobutanecarboxylic acid
• 英文别名: 1-benzyl-3-(hydroxymethyl)cyclobutane-1-carboxylic acid
• 化学式: C₁₃H₁₆O₃
• 分子量: 220.26
• InChiKey: CNPRGJXJXACFPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

文献信息

• NITROOXYDERIVATIVE OF ROCK KINASE INHIBITOR
  申请人：Vivavision (Shanghai) Ltd

  公开号：EP3901156A1

  公开（公告）日：2021-10-27

  The invention provides a small molecule compound of a NO donor, characterized in that the small molecule compound of the NO donor is a compound shown in the following structural formula I or a stereoisomer, a geometric isomer, a tautomer, a racemate, a deuterated isotopic derivative, a hydrate, a solvate, a metabolite, or a pharmaceutically acceptable salt or prodrug thereof; formula I; wherein a ring A is a substituted or unsubstituted heteroaromatic ring; X is selected from (CH2)n, wherein n is selected from 0, 1, 2, or 3; R is a substituent of terminal -O-NO2; R1 is selected from hydrogen, a hydroxyl group, a halogen, an amino group, a cyano group, a substituted or unsubstituted alkyl group, a substituted or unsubstituted alkoxy group, a substituted or unsubstituted alkenyl group, a substituted or unsubstituted alkynyl group, or a substituted or unsubstituted heteroalkyl group; R2 and R3 are each independently selected from hydrogen, a substituted or unsubstituted alkyl group, a substituted or unsubstituted cycloalkyl group, or an amino protecting group; alternatively, R2 and R3 are connected to each other to form a substituted or unsubstituted cycloheteroalkyl group. The compound has a highly active inhibitory effect on ROCK kinase.

  本发明提供了一种 NO 供体的小分子化合物，其特征在于 NO 供体的小分子化合物是如下结构式 I 所示的化合物或其立体异构体、几何异构体、同分异构体、外消旋体、氘代同位素衍生物、水合物、溶解物、代谢物或药学上可接受的盐或原药； 式 I；其中环 A 是取代或未取代的杂芳香环；X 选自 (CH2)n，其中 n 选自 0、1、2 或 3；R 是末端 -O-NO2 的取代基；R1 选自氢、羟基、卤素、氨基、氰基、取代或未取代的烷基、取代或未取代的烷氧基、取代或未取代的烯基、取代或未取代的炔基、取代或未取代的杂烷基；R2 和 R3 各自独立地选自氢、取代或未取代的烷基、取代或未取代的环烷基或氨基保护基团；或者，R2 和 R3 相互连接形成取代或未取代的环杂烷基。该化合物对 ROCK 激酶具有高活性抑制作用。