(1-氧代-4-苯酞-2(1H)-基)乙酸 | 127828-88-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: (1-氧代-4-苯酞-2(1H)-基)乙酸
• 中文别名: (1-氧代-4-苯酞-2(1H)-基)乙酸0.7H2O
• 英文名称: 2-Carboxymethyl-4-phenyl-1,2-dihydro-1-oxo-phthalazine
• 英文别名: (1-oxo-4-phenylphthalazin-2(1H)-yl)acetic acid；2-(1-oxo-4-phenylphthalazin-2-yl)acetic acid
• CAS: 127828-88-0
• 化学式: C₁₆H₁₂N₂O₃
• 分子量: 280.283
• InChiKey: GYXUGIHFRFKEMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  70
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  (1-氧代-4-苯酞-2(1H)-基)乙酸 在 sodium hydroxide 、 1-羟基苯并三唑 、 臭氧 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 (3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[2-(1-oxo-4-phenyl-phthalazin-2-yl)acetyl]amino]pentanoyl]amino]-2-oxo-pentanoic acid
  参考文献：
  名称：

  Capped dipeptide α-Ketoacid inhibitors of the HCV NS3 protease

  摘要：

  The N-terminal aminoacid of alpha-ketotripeptide inhibitors of the hepatitis C virus NS3 protease can be replaced with an alpha-hydroxy acid, leading to capped dipeptide inhibitors such as 20 with an IC50 value of 3.0 muM. The importance of the lipophilic side chain interactions at S3 of the protease and the requirement of the capping residue with R configuration have been explained by molecular modeling studies. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00691-1
• 作为产物：
  描述：

  邻苯甲酰苯甲酸 在 sodium hydroxide 、 TEA 作用下， 以 乙醇 为溶剂， 反应 6.5h， 生成 (1-氧代-4-苯酞-2(1H)-基)乙酸
  参考文献：
  名称：

  Horn; Morgenstern; Unverferth, Pharmazie, 1990, vol. 45, # 10, p. 724 - 727

  摘要：

  DOI：

文献信息

• HORN, H.;UNVERFERTH, K.;KORNER, B.;LOHMANN, D.;LABAN, G.
  作者：HORN, H.、UNVERFERTH, K.、KORNER, B.、LOHMANN, D.、LABAN, G.

  DOI：——

  日期：——
• INHIBITORS OF RSV REPLICATION AND APPLICATIONS THEREOF
  申请人：GEORGIA STATE UNIVERSITY RESEARCH FOUNDATION, INC.

  公开号：US20210244740A1

  公开（公告）日：2021-08-12

  Disclosed herein are compounds having antiviral activity, and, in particular, an inhibitory activity on the replication of Respiratory Syncytial Virus (RSV). Druggable target sites, including Px, in the RSV N protein are disclosed, as well as compounds targeting Px. The compounds can be used to treat patients with RSV infection.
• [EN] DNA-ENCODED CHEMICAL LIBRARIES<br/>[FR] BIBLIOTHÈQUES DE PRODUITS CHIMIQUES CODÉS PAR ADN
  申请人：PHILOCHEM AG

  公开号：WO2009077173A2

  公开（公告）日：2009-06-25

  A method of preparing a DNA-encoded chemical library comprising members which comprise a chemical moiety, a linking moiety and a DNA moiety, comprising for each member the steps of: (I) coupling a initial building block to a initial coding single strand oligomer via a linking moiety to form a initial conjugate, the initial coding single strand oligomer comprising a first primer region, an initial coding region and a first annealing region; (II) optionally coupling a middle building block and middle coding single strand oligomer to said initial conjugate to form a middle conjugate, the coupling take place in either order, wherein: (a) the middle building block is coupled to the residue of the initial building block; and (b) the middle coding single strand oligomer comprises a middle coding region and second annealing region, and is coupled by: (i) annealing a complementary single strand oligomer which comprises a chemical modifier, a complementary first annealing region, a complementary middle coding region and a complementary second annealing region by interaction between the first annealing region and the complementary first annealing region; (ii) treating the conjugate formed with a DNA polymerase to elongate the initial coding single strand oligomer to be complementary to the complementary middle coding region and the complementary second annealing region; (iii) removing the complementary single strand oligomer by denaturing the DNA and capturing the complementary single strand oligomer via the chemical modifier; (III) coupling a final building block and final coding single strand oligomer to the initial or middle conjugate as appropriate to form a final conjugate, the coupling take place in either order, wherein: (a) the final building block is coupled to the residue of the initial building block, or may be additionally or alternatively be coupled to the residue of the middle building block (if present); and (b) the final coding single strand oligomer comprises a final coding region and a second primer region, and is coupled by: (i) annealing a complementary single strand oligomer which comprises a complementary first or second annealing region as appropriate, a complementary final coding region and a complementary second primer region, by interaction between the first or second annealing region and the complementary first or second annealing region, as appropriate; (ii) treating the conjugate formed with a DNA polymerase to elongate the initial coding single strand oligomer to be complementary to the complementary final coding region and the complementary second primer region, and to elongate the complementary coding strand to be complementary to the initial coding single strand oligomer.
• Horn; Morgenstern; Unverferth, Pharmazie, 1990, vol. 45, # 10, p. 724 - 727
  作者：Horn、Morgenstern、Unverferth

  DOI：——

  日期：——
• Capped dipeptide α-Ketoacid inhibitors of the HCV NS3 protease
  作者：Emanuela Nizi、Uwe Koch、Simona Ponzi、Victor G Matassa、Cristina Gardelli

  DOI：10.1016/s0960-894x(02)00691-1

  日期：2002.11

  The N-terminal aminoacid of alpha-ketotripeptide inhibitors of the hepatitis C virus NS3 protease can be replaced with an alpha-hydroxy acid, leading to capped dipeptide inhibitors such as 20 with an IC50 value of 3.0 muM. The importance of the lipophilic side chain interactions at S3 of the protease and the requirement of the capping residue with R configuration have been explained by molecular modeling studies. (C) 2002 Elsevier Science Ltd. All rights reserved.