2-[4-(Diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoic acid | 206551-86-2

• 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: 2-[4-(Diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoic acid
• CAS: 206551-86-2
• 化学式: C₂₃H₂₈N₂O₅S
• 分子量: 444.552
• InChiKey: SVWYLJPNIZVKDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  95.5
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-[4-(Diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoic acid 在 草酰氯 、 羟胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[(4-Diethylamino-but-2-ynyl)-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-3-methyl-benzamide
  参考文献：
  名称：

  The discovery of anthranilic acid-based mmp inhibitors. Part 3: incorporation of basic amines

  摘要：

  Anthranilic acid derivatives bearing basic amines were prepared and evaluated in vitro and in vivo as inhibitors of MMP-1, MMP-9, MMP-13, and TACE. Piperazine 4u has been identified as a potent, selective, orally active inhibitor of MMP-9 and MMP-13. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00601-1
• 作为产物：
  描述：

  2-氨基-3-甲基苯甲酸甲酯 在 sodium hydroxide 、 TEA 作用下， 生成 2-[4-(Diethylamino)but-2-ynyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoic acid
  参考文献：
  名称：

  The discovery of anthranilic acid-based mmp inhibitors. Part 3: incorporation of basic amines

  摘要：

  Anthranilic acid derivatives bearing basic amines were prepared and evaluated in vitro and in vivo as inhibitors of MMP-1, MMP-9, MMP-13, and TACE. Piperazine 4u has been identified as a potent, selective, orally active inhibitor of MMP-9 and MMP-13. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00601-1

文献信息

• The discovery of anthranilic acid-based mmp inhibitors. Part 3: incorporation of basic amines
  作者：J.I Levin、J.M Chen、M.T Du、F.C Nelson、T Wehr、J.F DiJoseph、L.M Killar、S Skala、A Sung、M.A Sharr、C.E Roth、G Jin、R Cowling、L Di、M Sherman、Z.B Xu、C.J March、K.M Mohler、R.A Black、J.S Skotnicki

  DOI：10.1016/s0960-894x(01)00601-1

  日期：2001.11

  Anthranilic acid derivatives bearing basic amines were prepared and evaluated in vitro and in vivo as inhibitors of MMP-1, MMP-9, MMP-13, and TACE. Piperazine 4u has been identified as a potent, selective, orally active inhibitor of MMP-9 and MMP-13. (C) 2001 Elsevier Science Ltd. All rights reserved.