[8-(2,3-Dihydro-1,3-benzoxazol-5-yl)-1-(4-fluoro-3,5-dimethylanilino)-4-methyl-7-oxa-2,6-diaza-8-azoniabicyclo[3.2.1]octa-2,4-dien-8-yl]methyl dihydrogen phosphate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 英文名称: [8-(2,3-Dihydro-1,3-benzoxazol-5-yl)-1-(4-fluoro-3,5-dimethylanilino)-4-methyl-7-oxa-2,6-diaza-8-azoniabicyclo[3.2.1]octa-2,4-dien-8-yl]methyl dihydrogen phosphate
• 英文别名: [8-(2,3-dihydro-1,3-benzoxazol-5-yl)-1-(4-fluoro-3,5-dimethylanilino)-4-methyl-7-oxa-2,6-diaza-8-azoniabicyclo[3.2.1]octa-2,4-dien-8-yl]methyl dihydrogen phosphate
• 化学式: C21H24FN5O6P+
• 分子量: 492.4
• InChiKey: ZNMKKBMLROVQFF-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  134
• 氢给体数：
  5
• 氢受体数：
  11

文献信息

• COMPOUNDS AND METHODS FOR TREATING INFLAMMATORY BOWEL DISEASES
  申请人：Rigel Pharmaceuticals, Inc.

  公开号：EP2948150A1

  公开（公告）日：2015-12-02
• [EN] COMPOUNDS AND METHODS FOR TREATING INFLAMMATORY BOWEL DISEASES<br/>[FR] COMPOSÉS ET PROCÉDÉS POUR TRAITER DES SYNDROMES ABDOMINAUX INFLAMMATOIRES
  申请人：RIGEL PHARMACEUTICALS INC

  公开号：WO2014116973A1

  公开（公告）日：2014-07-31

  Compounds and embodiments of a method for treating and/or preventing autoimmune diseases are disclosed. The method includes administering to a subject having an autoimmune disease, such as an inflammatory bowel disease, a therapeutically effective amount of a compound according to formula I wherein X and Y independently are O or NR1; each R1 is independently H or C1-C6 alkyl; ring A is aryl; each R2 independently is H, alkyl, alkoxy, amide, cyano, halo, haloalkyl, hydroxyalkyl, heteroalkyl, heterocyclyl, sulfonyl, sulfonamide, or two R2 groups, taken together with the atom or atoms to which they are attached, combine to form a 4-10 membered ring system; p is 0, 1, 2, 3, or 4; R3 and R4 independently are H or C1-C6 alkyl; and R5 is halo, cyano, or C1-C6 alkyl.