Benzoic acid, 2-(3,6-dihydroxy-9H-xanthen-9-yl)-3,4,5,6-tetraiodo- | 634195-70-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: Benzoic acid, 2-(3,6-dihydroxy-9H-xanthen-9-yl)-3,4,5,6-tetraiodo-
• 英文别名: 2-(3,6-dihydroxy-9H-xanthen-9-yl)-3,4,5,6-tetraiodobenzoic acid
• CAS: 634195-70-3
• 化学式: C₂₀H₁₀I₄O₅
• 分子量: 837.9
• InChiKey: WZPKDTXOYUYLER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  87
• 氢给体数：
  3
• 氢受体数：
  5

文献信息

• US7574340B2
  申请人：——

  公开号：US7574340B2

  公开（公告）日：2009-08-11
• [EN] SMALL MOLECULES AND A PHARMACOPHORE MODEL FOR INHIBITION OF BOTULINUM TOXIN AND METHODS OF MAKING AND USING THEREOF<br/>[FR] PETITES MOLECULES ET MODELE DE PHARMACOPHORE SERVANT A INHIBER UNE TOXINE BOTULINIQUE ET PROCEDES DE PRODUCTION ET D'UTILISATION CORRESPONDANTS
  申请人：US ARMY MEDICAL RES AND MATERI

  公开号：WO2005026193A2

  公开（公告）日：2005-03-24

  Disclosed herein is a pharmacophore model for inhibiting Botulinum neurotoxin A metalloprotease activity which comprises a first plane A, a second plane B, a first hydrophobic moiety C, a second hydrophobic moiety D and a positive ionizable substituent E. The pharmacophore model may further comprise a heteroatom in the first plane A. In some embodiments, the distance between the center of the first plane A and the center of the second plane B is about 6.5 to about 9.5Å. In some embodiments, the distance between the center of the first hydrophobic moiety C and the center of the second hydrophobic moiety D is about 8.0 to about 16.0Å. In some embodiments, the distance between the center of the first plane to the center of the first hydrophobic moiety C is about 3.0 to about 5.0Å. In some embodiments, the distance between the center of the second plane to the center of the second hydrophobic moiety C is about 3.0 to about 5.0Å. In some embodiments, the distance between the center of the first plane to the center of the positive ionizable substituent is about 6.5 to about 9.5Å.