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Chemical structure of Xanthine oxidase-IN-1

GC33813

Xanthine oxidase-IN-1

Also known as 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoic acid

Xanthine oxidase-IN-1 is a xanthine oxidase inhibitor extracted from patent WO2008126898A1, page 68, compound example 3, with an IC50 of 6·5 nM

ChemicalCAS1071970-13-2MW314.24FormulaC16H8F2N2O3
CAS number
1071970-13-2
Molecular weight
314.24
Formula
C16H8F2N2O3
Solubility
Soluble in DMSO
InChIKey
XOTXQKAIMHHNNN-UHFFFAOYSA-N
Catalogue number
GC33813
Brand
GLPBIO
Computed properties PubChem CID 25052183 · XLogP 3.3 · TPSA 86.3 Ų · H-bond donors 2
XLogP
3.3
TPSA
86.3 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
2
Heavy atoms
23

SMILES C1=CC(=C(C=C1N2C=C(C3=CC(=C(C=C32)F)F)C#N)O)C(=O)O

Computed descriptors from PubChem (CID 25052183), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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