5-[5-[(1,3-Dioxoindan-2-ylidene)methyl]-2-furyl]-2-hydroxy-benzoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 5-[5-[(1,3-Dioxoindan-2-ylidene)methyl]-2-furyl]-2-hydroxy-benzoic acid
• 英文别名: 5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]-2-hydroxybenzoic acid
• 化学式: C₂₁H₁₂O₆
• 分子量: 360.3
• InChiKey: MIMODCWGTPVIBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• COMPOSITIONS AND METHODS FOR TREATMENT OF DISEASE CAUSED BY YERSINIA SPP INFECTION
  申请人：Mustelin Tomas Mikael

  公开号：US20090312352A1

  公开（公告）日：2009-12-17

  The invention generally relates to compositions and methods for treatment of disease caused by Yersinia spp. infection. More specifically, the invention relates to protein tyrosine phosphatase inhibitors and derivatives and analogs thereof, pharmaceutical compositions containing the protein tyrosine phosphatase inhibitors and analogs, methods of making the protein tyrosine phosphatase inhibitors and analogs and methods of use thereof.

  本发明通常涉及用于治疗由耶尔森氏菌感染引起的疾病的组合物和方法。更具体地，本发明涉及蛋白酪氨酸磷酸酶抑制剂及其衍生物和类似物，含有蛋白酪氨酸磷酸酶抑制剂和类似物的制药组合物，制造蛋白酪氨酸磷酸酶抑制剂和类似物的方法以及使用它们的方法。
• COMPOUNDS WITH HIV-1 INTEGRASE INHIBITORY ACTIVITY AND USE THEREOF AS ANTI-HIV/AIDS THERAPEUTICS
  申请人：Neamati Nouri

  公开号：US20090088420A1

  公开（公告）日：2009-04-02

  Pharmacophore models to be used in drug design and discovery are provided. An in silico protocol and in vitro assays are presented. Compounds and their pharmaceutically acceptable salts with HIV-1 integrase inhibitory and anti-HIV activity and use thereof in the treatment of HIV/AIDS and related infections either alone or in combination with all the known antiretroviral therapeutics are described.
• SCREENING METHODS FOR PROTEIN KINASE B INHIBITORS EMPLOYING VIRTUAL DOCKING APPROACHES AND COMPOUNDS AND COMPOSITIONS DISCOVERED THEREBY
  申请人：Forino Martino

  公开号：US20090131474A1

  公开（公告）日：2009-05-21

  The present invention describes an improved method for screening compounds for activity in inhibiting the enzymatic activity of Akt1 protein kinase, also known as Protein Kinase B, an enzyme that is believed to play a key role in the inhibition of apoptosis and thus in the etiology of cancer and other conditions, including neurodegenerative diseases. In general, the method comprises: (1) providing a plurality of compounds suspected of having Akt1 kinase inhibitory activity; (2) modeling the docking of each of the plurality of the compounds with a target binding site derived from the crystal structure of a ternary complex involving Akt1, a nonhydrolyzable ATP analogue, and a peptide substrate derived from a physiological AKT substrate such that the protein active site is defined including those residues within a defined distance from the nonhydrolyzable ATP analogue; (3) ranking the docked compounds by goodness of fit; (4) further selecting compounds from compounds high ranked by goodness of fit in docking by using one or more screening criteria; (5) optionally, visually analyzing structures of compounds selected in step (4) to remove any compounds with improbable docking geometry; and (6) experimentally testing the selected compounds from step (4) or step (5), if step (5) is performed, to determine their inhibitory activity against Akt1 in order to select compounds with Akt1 inhibitory activity. The invention also encompasses pharmaceutical compositions including compounds whose inhibitory activity against Akt1 is discovered by the screening method, as well as methods of use of the pharmaceutical compositions to treat cancer and other conditions.
• SELECTIVE INHIBITORS OF AKT AND METHODS OF USING SAME
  申请人：Ronai Ze'ev

  公开号：US20100168162A1

  公开（公告）日：2010-07-01

  The present invention describes an improved method for screening compounds for activity in inhibiting the enzymatic activity of Akt1 protein kinase, also known as Protein Kinase B, an enzyme that is believed to play a key role in the inhibition of apoptosis and thus in the etiology of cancer and other conditions, including neurodegenerative diseases. In general, the method comprises: (1) providing a plurality of compounds suspected of having Akt1 kinase inhibitory activity; (2) modeling the docking of each of the plurality of the compounds with a target binding site derived from the crystal structure of a ternary complex involving Akt1, a nonhydrolyzable ATP analogue, and a peptide substrate derived from a physiological AKT substrate such that the protein active site is defined including those residues within a defined distance from the nonhydrolyzable ATP analogue; (3) ranking the docked compounds by goodness of fit; (4) further selecting compounds from compounds high ranked by goodness of fit in docking by using one or more screening criteria; (5) optionally, visually analyzing structures of compounds selected in step (4) to remove any compounds with improbable docking geometry; and (6) experimentally testing the selected compounds from step (4) or step (5), if step (5) is performed, to determine their inhibitory activity against Akt1 in order to select compounds with Akt1 inhibitory activity. The invention also encompasses pharmaceutical compositions including compounds whose inhibitory activity against Akt1 is discovered by the screening method, as well as methods of use of the pharmaceutical compositions to treat cancer and other conditions.
• US8183236B2
  申请人：——

  公开号：US8183236B2

  公开（公告）日：2012-05-22