1-{3-t-butyl-1-[1-(methanesulfonylureidoamidomethyl)naphthalen-3-yl]-1H-pyrazol-5-yl}-3-(2,3-dichlorophenyl-1-yl)urea | 897367-96-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-{3-t-butyl-1-[1-(methanesulfonylureidoamidomethyl)naphthalen-3-yl]-1H-pyrazol-5-yl}-3-(2,3-dichlorophenyl-1-yl)urea
• 英文别名: N-[[[[3-[5-[[[(2,3-Dichlorophenyl)amino]carbonyl]amino]-3-(1,1-dimethylethyl)-1H-pyrazol-1-yl]-1-naphthalenyl]methyl]amino]carbonyl]methanesulfonamide；1-[[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]methyl]-3-methylsulfonylurea
• CAS: 897367-96-3
• 化学式: C₂₇H₂₈Cl₂N₆O₄S
• 分子量: 603.529
• InChiKey: NIOVLOTXSFIZSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  143
• 氢给体数：
  4
• 氢受体数：
  5

文献信息

• Enzyme modulators and treatments
  申请人：Flynn L. Daniel

  公开号：US20070078121A1

  公开（公告）日：2007-04-05

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions, immunological disorders, hyperproliferative diseases, cancer, and diseases characterized by hyper-vascularization are provided. In a preferred embodiment, modulation of the activation state of kinases, including p38 kinase protein, abl kinase protein, bcr-abl kinase protein, braf kinase protein, VEGFR kinase protein, or PDGFR kinase protein, comprises the step of contacting said kinase protein with the novel compounds.

  提供了新型化合物及其使用方法，用于治疗炎症性疾病、免疫性疾病、过度增生性疾病、癌症以及以高血管化为特征的疾病。在一种优选实施方式中，调节激酶的激活状态，包括p38激酶蛋白、abl激酶蛋白、bcr-abl激酶蛋白、braf激酶蛋白、VEGFR激酶蛋白或PDGFR激酶蛋白，包括将该激酶蛋白与新型化合物接触的步骤。
• ENZYME MODULATORS AND TREATMENTS
  申请人：Flynn L. Daniel

  公开号：US20080113967A1

  公开（公告）日：2008-05-15

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions, hyperproliferative diseases, cancer, and diseases characterized by hyper-vascularization are provided. In a preferred embodiment, modulation of the activation state of p38 kinase protein, abl kinase protein, ber-abl kinase protein, braf kinase protein, VEGFR kinase protein, or PDGFR kinase protein comprises the step of contacting said kinase protein with the novel compounds.

  本发明提供了新的化合物及其使用方法，用于治疗炎症状况、过度增殖性疾病、癌症和以高血管化为特征的疾病。在优选实施例中，调节p38激酶蛋白、abl激酶蛋白、ber-abl激酶蛋白、braf激酶蛋白、VEGFR激酶蛋白或PDGFR激酶蛋白的激活状态，包括将该激酶蛋白与新的化合物接触的步骤。
• Modulation of protein functionalities
  申请人：Flynn Daniel L.

  公开号：US20080220497A1

  公开（公告）日：2008-09-11

  New methods for the rational identification of molecules capable of interacting with specific naturally occurring proteins are provided, in order to yield new pharmacologically important compounds and treatment modalities. Broadly, the method comprises the steps of identifying a switch control ligand forming a part of a particular protein of interest, and also identifying a complemental switch control pocket forming a part of the protein and which interacts with said switch control ligand. The ligand interacts in vivo with the pocket to regulate the conformation and biological activity of the protein such that the protein assumes a first conformation and a first biological activity upon the ligand-pocket interaction, and assumes a second, different conformation and biological activity in the absence of the ligand-pocket interaction. Next, respective samples of said protein in the first and second conformations are provided, and these are screened against one or more candidate molecules by contacting the molecules and the samples. Thereupon, small molecules which bind with the protein at the region of the pocket maybe identified. Novel protein-modulator adducts and methods of altering protein activity are also provided.
• US8163756B2
  申请人：——

  公开号：US8163756B2

  公开（公告）日：2012-04-24
• [EN] ENZYME MODULATORS AND TREATMENTS<br/>[FR] MODULATEURS D'ENZYMES ET TRAITEMENTS
  申请人：DECIPHERA PHARMACEUTICALS LLC

  公开号：WO2006071940A2

  公开（公告）日：2006-07-06

  [EN] Novel compounds and methods of using those compounds for the treatment of inflammatory conditions, hyperproliferative diseases, cancer, and diseases characterized by hypervascularization are provided. In a preferred embodiment, modulation of the activation state of p38 kinase protein ab1 kinase protein, bcr-ab1 kinase protein, braf kinase protein, VEGFR kinase protein, or PDGFR kinase protein comprises the step of contacting said kinase protein with the novel compounds.
  [FR] .La présente invention a trait à de nouveaux composés et à des procédés d'utilisation de ces composés pour le traitement de conditions inflammatoires, de maladies hyperprolifératives, du cancer, et de maladies caractérisées par l'hypervascularisation. Dans un mode de réalisation préféré, la modulation de l'état d'activation de la protéine kinase p38, la protéine kinase ab1, la protéine kinase bcr-ab1, la protéine kinase braf, la protéine kinase VEGFR, ou la protéine kinase PDGFR comporte l'étape de mise en contact de ladite protéine kinase avec les nouveaux composés.