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Chemical structure of Regorafénib N-oxyde M2

GC33333

Regorafénib N-oxyde M2

Also known as 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide

Regorafénib N-oxyde M2 is an active metabolite of Regorafenib· Regorafenib is a multi-target inhibitor for VEGFR1/2/3, PDGFRβ, Kit, RET and Raf-1 with IC50s of 13/4·2/46, 22, 7, 1·5 and 2·5 nM, respectively

ChemicalCAS835621-11-9MW498.81FormulaC21H15ClF4N4O4
CAS number
835621-11-9
Molecular weight
498.81
Formula
C21H15ClF4N4O4
Solubility
Soluble in DMSO
InChIKey
NUCXNEKIESREQY-UHFFFAOYSA-N
Catalogue number
GC33333
Brand
GLPBIO
Computed properties PubChem CID 53491674 · XLogP 3.7 · TPSA 105 Ų · H-bond donors 3
XLogP
3.7
TPSA
105 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
34

SMILES CNC(=O)C1=[N+](C=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F)[O-]

Computed descriptors from PubChem (CID 53491674), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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