2-(2,6-dichlorophenyl)-propanehydrazide | 1045820-23-2

• 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-(2,6-dichlorophenyl)-propanehydrazide
• 英文别名: 2-(2,6-Dichlorophenyl)propanehydrazide
• CAS: 1045820-23-2
• 化学式: C₉H₁₀Cl₂N₂O
• 分子量: 233.097
• InChiKey: PKFORTPQVOILPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(2,6-dichlorophenyl)-propanehydrazide 、 4-异氰基苯甲腈 以 二氯甲烷 为溶剂， 生成 N-(4-cyanophenyl)-2-(2-(2,6-dichlorophenyl)propanoyl)hydrazine-1-carboxamide
  参考文献：
  名称：

  Optimization of Azoles as Anti-Human Immunodeficiency Virus Agents Guided by Free-Energy Calculations

  摘要：

  Efficient optimization of an inactive 2-anilinyl-5-benzyloxadiazole core has been guided by free energy perturbation (FEP) calculations to provide potent non-nucleoside inhibitors of human immunodeficiency virus (HIV) reverse transcriptase (NNRTIs). An FEP "chlorine scan" was performed to identify the most promising sites for substitution of aryl hydrogens. This yielded NNRTIs 8 and 10 with activities (EC(50)) of 820 and 310 nM for protection of human T-cells from infection by wild-type HIV-1. FEP calculations for additional substituent modifications and change of the core heterocycle readily led to oxazoles 28 and 29, which were confirmed as highly potent anti-HIV agents with activities in the 10-20 nM range. The designed compounds were also monitored for possession of desirable pharmacological properties by use of additional computational tools. Overall, the trends predicted by the FEP calculations were well borne out by the assay results. FEP-guided lead optimization is confirmed as a valuable tool for molecular design including drug discovery; chlorine scans are particularly attractive since they are both straightforward to perform and highly informative.

  DOI：

  10.1021/ja8019214

文献信息

• [EN] NOVEL AZOLES AND RELATED DERIVATIVES AS NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS (NNRTIS) IN ANTIVIRAL THERAPY (HIV)<br/>[FR] NOUVEAUX AZOLES ET DÉRIVÉS APPARENTÉS À TITRE D'INHIBITEURS NON NUCLÉOSIDIQUES DE TRANSCRIPTASE INVERSE (NNRTIS) EN THÉRAPIE ANTIVIRALE (VIH)
  申请人：UNIV YALE

  公开号：WO2009005811A1

  公开（公告）日：2009-01-08

  The present invention relates to novel heterocyclic compounds, including oxadiazole compounds, pharmaceutical compositions and their use in the inhibition of reverse transcriptase and the treatment of HIV (1 and 2) infections, AIDS and ARC and other viral infections.

  本发明涉及新颖的杂环化合物，包括噁二唑化合物，药物组合物及其在抑制逆转录酶以及治疗HIV（1和2）感染、艾滋病和ARC以及其他病毒感染中的用途。
• Novel azoles and related derivatives as non-nucleoside reverse transcriptase inhibitors (nnrtis) in antiviral therapy (hiv)
  申请人：Jorgensen William L.

  公开号：US20100168190A1

  公开（公告）日：2010-07-01

  The present invention relates to novel heterocyclic compounds, including oxadiazole compounds, pharmaceutical compositions and their use in the inhibition of reverse transcriptase and the treatment of HIV (1 and 2) infections, AIDS and ARC and other viral infections.

  本发明涉及新型杂环化合物，包括噁唑化合物，制药组合物及其在抑制反转录酶和治疗HIV（1和2）感染，艾滋病和ARC以及其他病毒感染方面的用途。
• AZOXY COMPOUND
  申请人：KOWA CO. LTD.

  公开号：EP0396769A1

  公开（公告）日：1990-11-14

  A novel 2-imino derivative of an antifungal substance KA-7367A represented by formula (I) is disclosed. This derivative has a strong antifungal activity and an excellent stability, and is useful, for example, as an antifungal agent for warm-blooded animals including human beings and for use in agricultural and horticultural fields.

  本发明公开了一种由式（I）表示的抗真菌物质 KA-7367A 的新型 2-亚氨基衍生物。这种衍生物具有很强的抗真菌活性和出色的稳定性，可用作温血动物（包括人类）的抗真菌剂，也可用于农业和园艺领域。
• US5093480A
  申请人：——

  公开号：US5093480A

  公开（公告）日：1992-03-03
• US8492415B2
  申请人：——

  公开号：US8492415B2

  公开（公告）日：2013-07-23