タスキニモドの結晶構造解析：転移性前立腺癌臨床試験中のキノリン-3-カルボキサミド誘導体
This paper reports the X-ray crystal structure of tasquinimod (molecular formula C20H17F3N2O4), a second-generation orally administered quinoline-3-carboxamide analogue currently undergoing Phase III clinical evaluation in metastatic prostate cancer. The quinoline ring system is nearly planar, with a root-mean-square deviation of 0.0075 Å for fitted atoms. The carboxamide side chain at position 3 is tilted approximately 88.07° relative to the quinoline plane, with both the methyl and carbonyl groups adopting a syn conformation. The 4-(trifluoromethyl)phenyl ring is inclined at 50.62° to the carboxamide plane and at 87.14° to the quinoline ring system. The hydroxyl hydrogen at position 4 participates in both an intramolecular hydrogen bond directed toward the 5-methoxy oxygen and an intermolecular contact with the 2-oxo group, producing a chain motif along the [010] crystallographic direction.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/24765003