ZINC13154304 | 22847-86-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: ZINC13154304
• 英文别名: NCI-60785；1,5-Dimethyl-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17,19,21-tetraen-6-ol
• CAS: 22847-86-5
• 化学式: C₂₅H₃₃NO
• 分子量: 363.543
• InChiKey: XAPHYNIJAGNNNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  36
• 氢给体数：
  2
• 氢受体数：
  1

文献信息

• Compositions and methods for inhibiting metastasis
  申请人：Augusta University Research Institute, Inc.

  公开号：US10722528B2

  公开（公告）日：2020-07-28

  Calprotectin inhibitors and derivatives thereof, and methods of using them for inhibiting or reducing metastatis and treating cancer are provided. The pharmaceutical formulations prepared from the compounds can be used in the treatment of cancer either as a single agent or in combination with at least one other cancer therapeutic, chemotherapeutic or anti-cancer agent.

  本研究提供了钙粘蛋白抑制剂及其衍生物，以及使用它们抑制或减少转移和治疗癌症的方法。由这些化合物制备的药物制剂可用于治疗癌症，既可作为单一药物，也可与至少一种其他癌症治疗剂、化疗剂或抗癌剂联合使用。
• LIGANDS THAT TARGET HEPATITIS C VIRUS E2 PROTEIN
  申请人：BALHORN Rodney

  公开号：US20160361311A1

  公开（公告）日：2016-12-15

  Hepatitis C Virus (HCV) infects 200 million individuals worldwide. Although several FDA approved drugs targeting the HCV serine protease and polymerase have shown promising results, there is a need for better drugs that are effective in treating a broader range of HCV genotypes and subtypes without being used in combination with interferon and/or ribavirin. Recently, the crystal structure of the core of the HCV E2 protein (E2c) has been determined, providing structural information that can now be used to target the E2 protein and develop drugs that disrupt the early stages of HCV infection by blocking E2's interaction with different host factors. By targeting sites containing conserved E2 amino acids in the CD81 binding site on HCV E2, one might also be able to develop drugs that block HCV infection in a genotype-independent manner. Using the E2c structure as a template, a structural model of the E2 protein core (residues 421-645) was developed that includes the three amino acid segments that are not present in the E2c crystal structure. Blind docking of a diverse library of 1715 small molecules to this model led to the identification of a set of 34 ligands predicted to bind near conserved amino acid residues involved in the HCV E2:CD81 interaction. Surface plasmon resonance was used to screen the ligand set for binding to recombinant E2 protein, and the best binders were subsequently tested to identify compounds that inhibit the infection of hepatocytes by HCV. One compound, 281816, blocked E2 binding to CD81 and inhibited hepatocyte infection by HCV genotypes 1a, 1b, 2a, 2b, 4a and 6a with IC50's ranging from 2.2 μM to 4.6 μM. Methods are described for preventing or treating HCV infection using small molecule inhibitors such as 281816 that target E2 and disrupt its interactions.
• Compositions and Methods for Inhibiting Metastasis
  申请人：Augusta University Research Institute, Inc.

  公开号：US20190298746A1

  公开（公告）日：2019-10-03

  Calprotectin inhibitors and derivatives thereof, and methods of using them for inhibiting or reducing metastatis and treating cancer are provided. The pharmaceutical formulations prepared from the compounds can be used in the treatment of cancer either as a single agent or in combination with at least one other cancer therapeutic, chemotherapeutic or anti-cancer agent.