4-{6-[3-(4-methyl-piperazin-1-yl)-prop-1-ynyl]-4-oxo-4H-quinazolin-3-ylmethyl}-benzoic acid trifluoroacetic acid salt | 627050-90-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 4-{6-[3-(4-methyl-piperazin-1-yl)-prop-1-ynyl]-4-oxo-4H-quinazolin-3-ylmethyl}-benzoic acid trifluoroacetic acid salt
• 英文别名: 4-[[6-[3-(4-Methylpiperazin-1-yl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
• CAS: 627050-90-2
• 化学式: C₂HF₃O₂*C₂₄H₂₄N₄O₃
• 分子量: 530.504
• InChiKey: AJSYYJQJPXMBQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  38
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  11

文献信息

• Oxo-azabicyclic compounds
  申请人：——

  公开号：US20030220355A1

  公开（公告）日：2003-11-27

  A compound selected from those of formula (I): 1 wherein: X 1 , X 2 , and X 3 , represent N or —CR 3 in which R 3 is as described in the description, G 1 represents a group selected from those of formulae (i/a) and (i/b): 2 in which R 4 , R 5 , and R 6 are as defined in the description, G 2 represents a group selected from carbon-carbon triple bond, —CH═C═CH—, C═O, C═S, S(O) n1 in which n1 represents an integer from 0 to 2 inclusive, or a group of formula (i/c): 3 in which Y 1 represents O, S, —NH or —Nalkyl, and Y 2 represents O, S, —NH or —Nalkyl, n is an integer from 0 to 6 inclusive, and m is an integer from 0 to 7 inclusive, Z 1 represents —CR 9 R 10 wherein R 9 and R 10 are as defined in the description, A represents a ring system, R 1 represents a group selected from H, alkyl, alkenyl, alkynyl, optionally substituted and the group of formula (i/d): 4 in which p, Z 2 , B, q and G 3 are as defined in the description and optionally, its optical isomers, N-oxide, and addition salts thereof with a pharmaceutically-acceptable acid or base, and medicinal products containing the same are useful as specific inhibitors of type-13 matrix mettaloprotease.

  从以下化合物中选择的一种化合物：其中：X1、X2和X3代表N或—CR3，其中R3如说明中所述，G1代表从以下式(i/a)和(i/b)中选择的基团：其中R4、R5和R6如说明中定义，G2代表从碳-碳三键、—CH═C═CH—、C═O、C═S、S(O)n1中选择的基团，其中n1表示从0到2的整数，或者从以下式(i/c)中的基团：其中Y1代表O、S、—NH或—N烷基，Y2代表O、S、—NH或—N烷基，n是从0到6的整数，m是从0到7的整数，Z1代表—CR9R10，其中R9和R10如说明中定义，A代表一个环系统，R1代表从H、烷基、烯基、炔基、可选择地取代的基团和式(i/d)中的基团中选择的一个，其中p、Z2、B、q和G3如说明中定义，以及它的光学异构体、N-氧化物和与药用酸或碱形成的加合盐，以及含有相同的药物制剂作为第13型基质金属蛋白酶的特异性抑制剂。
• US6747147B2
  申请人：——

  公开号：US6747147B2

  公开（公告）日：2004-06-08