Name: N-desmethyl Regorafenib N-oxide
Rating: 5 (10 reviews)

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HIT ID:HIT218832988
Cas No:
常用名:N-desmethyl Regorafenib N-oxide
IUPAC:2-carbamoyl-4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridin-1-ium-1-olate
IUPAC:2-carbamoyl-4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridin-1-ium-1-olate
InChI key:JPEWXTSDCNCZOD-UHFFFAOYSA-N

分子式:C20H13ClF4N4O4
分子量:484.79
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)cc[n+]1[O-]
SMILES:NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)cc[n+]1[O-]

N-Desmethyl Regorafenib N-oxide, an active metabolite of the multi-kinase inhibitor regorafenib, originates through the action of the cytochrome P450 (CYP) isoform CYP3A4. This compound demonstrates efficacy in vitro by inhibiting key enzymes such as VEGFR2, Tie2, c-Kit, and B-RAF, and it exhibits tumor growth inhibition in HT-29 and MDA-MB-231 mouse xenograft models at a dosage of 1 mg/kg.

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