4-[(3-氨基苯甲酰基)氨基]苯甲酸乙酯 | 85459-63-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-[(3-氨基苯甲酰基)氨基]苯甲酸乙酯
• 英文名称: 4-(3-amino-benzoylamino)-benzoic acid ethyl ester
• 英文别名: 4-(3-Amino-benzoylamino)-benzoesaeure-aethylester；4-(3-Amino-benzamino)-benzoesaeure-aethylester；4-(3-aminobenzoylamino)benzoic acid ethyl ester；Ethyl 4-(3-aminobenzamido)benzoate；ethyl 4-[(3-aminobenzoyl)amino]benzoate
• CAS: 85459-63-8
• 化学式: C₁₆H₁₆N₂O₃
• 分子量: 284.315
• InChiKey: SASAVAWCPGGUNX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  81.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[(3-氨基苯甲酰基)氨基]苯甲酸乙酯 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 4-(3-amino-benzoylamino)-benzoic acid
  参考文献：
  名称：

  2-(4-Chlorophenyl)-2-oxoethyl 4-benzamidobenzoate derivatives, a novel class of SENP1 inhibitors: Virtual screening, synthesis and biological evaluation

  摘要：

  Prostate cancer is one of the most prevalent types of malignant cancers in men and has a high mortality rate among all male cancers. Previous studies have demonstrated that Sentrin/SUMO-specific protease 1 (SENP1) plays an important role in the occurrence and development of prostate cancer, and has been identified as a novel drug target for development of small molecule drugs against prostate cancer. In this paper, we used virtual screening and docking to identify compound J5 as a novel lead compound inhibiting SENP1, from SPECS library. We further investigated the SAR (structure-activity relationship) of the benzoate substituent of compound J5, and discovered compounds 8d and 8e as better small molecule inhibitors of SENP1. Both compounds are the high potent SENP1 small molecule inhibitors discovered up to date, and further lead optimization may lead to a series of novel anti-SENP1 agents. Further SAR studies are in process and will be reported in due course. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.037
• 作为产物：
  描述：

  间硝基苯甲酰氯 在 盐酸 、 铁粉 、 氯化铵 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 生成 4-[(3-氨基苯甲酰基)氨基]苯甲酸乙酯
  参考文献：
  名称：

  2-(4-Chlorophenyl)-2-oxoethyl 4-benzamidobenzoate derivatives, a novel class of SENP1 inhibitors: Virtual screening, synthesis and biological evaluation

  摘要：

  Prostate cancer is one of the most prevalent types of malignant cancers in men and has a high mortality rate among all male cancers. Previous studies have demonstrated that Sentrin/SUMO-specific protease 1 (SENP1) plays an important role in the occurrence and development of prostate cancer, and has been identified as a novel drug target for development of small molecule drugs against prostate cancer. In this paper, we used virtual screening and docking to identify compound J5 as a novel lead compound inhibiting SENP1, from SPECS library. We further investigated the SAR (structure-activity relationship) of the benzoate substituent of compound J5, and discovered compounds 8d and 8e as better small molecule inhibitors of SENP1. Both compounds are the high potent SENP1 small molecule inhibitors discovered up to date, and further lead optimization may lead to a series of novel anti-SENP1 agents. Further SAR studies are in process and will be reported in due course. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.037

文献信息

• Novel sulfonamides as L-CPT1 inhibitors
  申请人：Bleicher Konrad

  公开号：US20060276494A1

  公开（公告）日：2006-12-07

  The invention is concerned with novel sulfonamide derivatives of formula (I) wherein R 2 , R 3 , R 4 , A, X, Y 1 , Y 2 , Y 3 , Y 4 and Z 1 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit L-CPT1 and can be used as medicaments.

  这项发明涉及式(I)的新型磺胺衍生物， 其中R 2 ，R 3 ，R 4 ，A，X，Y 1 ，Y 2 ，Y 3 ，Y 4 和Z 1 如描述和索赔中所定义，并且其生理上可接受的盐和酯。这些化合物抑制L-CPT1，可用作药物。
• NOVEL SULFONAMIDES AS L-CPT1 INHIBITORS
  申请人：Bleicher Konrad

  公开号：US20100144762A1

  公开（公告）日：2010-06-10

  The invention is concerned with novel sulfonamide derivatives of formula (I) wherein R 2 , R 3 , R 4 , A, X, Y 1 , Y 2 , Y 3 , Y 4 and Z 1 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit L-CPT1 and can be used as medicaments.

  本发明涉及公式（I）的新型磺酰胺衍生物，其中R2、R3、R4、A、X、Y1、Y2、Y3、Y4和Z1如说明书和权利要求中所定义，以及其生理上可接受的盐和酯。这些化合物抑制L-CPT1，可用作药物。
• Sulfonamides as L-CPT1 inhibitors
  申请人：Hoffmann-La Roche Inc.

  公开号：US07723538B2

  公开（公告）日：2010-05-25

  The invention is concerned with novel sulfonamide derivatives of formula (I) wherein R2, R3, R4, A, X, Y1, Y2, Y3, Y4 and Z1 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit L-CPT1 and can be used as medicaments.

  本发明涉及一种新型的磺酰胺衍生物，其化学式为(I)，其中R2、R3、R4、A、X、Y1、Y2、Y3、Y4和Z1如描述和权利要求中所定义，以及其生理上可接受的盐和酯。这些化合物可以抑制L-CPT1并用作药物。
• Weil, Roczniki Chemii, vol. 6, p. 760
  作者：Weil

  DOI：——

  日期：——
• Weil, Roczniki Chemii, vol. 6, p. 765
  作者：Weil

  DOI：——

  日期：——