5-Bromo-2-({4-[4-(3-dimethylamino-propylamino)-but-2-ynyloxy]-benzenesulfonyl}-methyl-amino)-3-methyl-benzoic acid methyl ester | 287108-93-4

• 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: 5-Bromo-2-({4-[4-(3-dimethylamino-propylamino)-but-2-ynyloxy]-benzenesulfonyl}-methyl-amino)-3-methyl-benzoic acid methyl ester
• CAS: 287108-93-4
• 化学式: C₂₅H₃₂BrN₃O₅S
• 分子量: 566.516
• InChiKey: UAGAHBQVCXUHDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.29
• 重原子数：
  35.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  88.18
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  5-Bromo-2-({4-[4-(3-dimethylamino-propylamino)-but-2-ynyloxy]-benzenesulfonyl}-methyl-amino)-3-methyl-benzoic acid methyl ester 在 sodium hydroxide 作用下， 生成 5-Bromo-2-[(4-{4-[tert-butoxycarbonyl-(3-dimethylamino-propyl)-amino]-but-2-ynyloxy}-benzenesulfonyl)-methyl-amino]-3-methyl-benzoic acid
  参考文献：
  名称：

  Anthranilate sulfonamide hydroxamate TACE inhibitors. Part 2: SAR of the acetylenic P1′ group

  摘要：

  The SAR of a series of potent sulfonamide hydroxamate TACE inhibitors bearing novel acetylenic P1' groups was explored. In particular, compound 4t bearing a butynylox P1' moiety has excellent in vitro potency against isolated TACE enzyme and in cells, good selectivity over MMP-1 and oral activity in an in vitro model of TNF-alpha production. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00136-1
• 作为产物：
  描述：

  5-Bromo-2-{[4-(4-diethylamino-but-2-ynyloxy)-benzenesulfonyl]-methyl-amino}-3-methyl-benzoic acid methyl ester 在 溴化氰 作用下， 生成 5-Bromo-2-({4-[4-(3-dimethylamino-propylamino)-but-2-ynyloxy]-benzenesulfonyl}-methyl-amino)-3-methyl-benzoic acid methyl ester
  参考文献：
  名称：

  Anthranilate sulfonamide hydroxamate TACE inhibitors. Part 2: SAR of the acetylenic P1′ group

  摘要：

  The SAR of a series of potent sulfonamide hydroxamate TACE inhibitors bearing novel acetylenic P1' groups was explored. In particular, compound 4t bearing a butynylox P1' moiety has excellent in vitro potency against isolated TACE enzyme and in cells, good selectivity over MMP-1 and oral activity in an in vitro model of TNF-alpha production. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00136-1