NDLI: Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate.

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Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Sun, Meng Ying Wu, Su Xiang Zhou, Xin Bo Gu, Jian Ming Hu, Xiu Rong
Description	Author Affiliation: Sun MY ( College of Pharmaceutical Science, Zhejiang Chinese Medical University, Hangzhou, Zhejiang 310053, People's Republic of China.); Wu SX ( College of Pharmaceutical Science, Zhejiang Chinese Medical University, Hangzhou, Zhejiang 310053, People's Republic of China.); Zhou XB ( College of Pharmaceutical Science, Zhejiang Chinese Medical University, Hangzhou, Zhejiang 310053, People's Republic of China.); Gu JM ( Chemistry Department, Zhejiang University, Hangzhou, Zhejiang 310028, People's Republic of China.); Hu XR ( Chemistry Department, Zhejiang University, Hangzhou, Zhejiang 310028, People's Republic of China.)
Abstract	Regorafenib {systematic name: 4-[4-({[4-chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide}, C21H15ClF4N4O3, is a potent anticancer and anti-angiogenic agent that possesses various activities on the VEGFR, PDGFR, raf and/or flt-3 kinase signaling molecules. The compound has been crystallized as polymorphic form I and as the monohydrate, C21H15ClF4N4O3·H2O. The regorafenib molecule consists of biarylurea and pyridine-2-carboxamide units linked by an ether group. A comparison of both forms shows that they differ in the relative orientation of the biarylurea and pyridine-2-carboxamide units, due to different rotations around the ether group, as measured by the C-O-C bond angles [119.5â (3)° in regorafenib and 116.10â (15)° in the monohydrate]. Meanwhile, the conformational differences are reflected in different hydrogen-bond networks. Polymorphic form I contains two intermolecular N-H...O hydrogen bonds, which link the regorafenib molecules into an infinite molecular chain along the b axis. In the monohydrate, the presence of the solvent water molecule results in more abundant hydrogen bonds. The water molecules act as donors and acceptors, forming N-H...O and O-H...O hydrogen-bond interactions. Thus, R4(2)(28) ring motifs are formed, which are fused to form continuous spiral ring motifs along the a axis. The (trifluoromethyl)phenyl rings protrude on the outside of these motifs and interdigitate with those of adjacent ring motifs, thereby forming columns populated by halogen atoms.
File Format	HTM / HTML
Issue Number	Pt 4
Volume Number	72
e-ISSN	20532296
Journal	Acta Crystallographica Section C Structural Chemistry
Language	English
Publisher	IUCr
Publisher Date	2016-04-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Crystallography Discipline Analytical Chemistry Angiogenesis Inhibitors Chemistry Antineoplastic Agents Phenylurea Compounds Pyridines Pharmacology Crystallography, X-ray Hydrogen Bonding Molecular Structure Solvents Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article

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