TOPIROXOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 0J877412JV
EPA CompTox DTXSID80206462

Structure

InChI Key UBVZQGOVTLIHLH-UHFFFAOYSA-N
Smiles N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChI
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8N6
Molecular Weight 248.25
AlogP 1.8
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 91.14
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Xanthine dehydrogenase inhibitor INHIBITOR Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 18.6
Enzyme Oxidoreductase
- 4.8-21 - 5.7-5.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 4.8-21 - 5.7 -
Homo sapiens
- - - 5.7 18.6
Rattus norvegicus
- - - - 18.6

Target Conservation

Protein: Xanthine dehydrogenase
Description: Xanthine dehydrogenase/oxidase
Organism : Homo sapiens
P47989 ENSG00000158125

Cross References

Resources Reference
ChEMBL CHEMBL1078685
DrugBank DB01685
DrugCentral 4888
FDA SRS 0J877412JV
Guide to Pharmacology 10592
PDB FYX
PubChem 5288320
SureChEMBL SCHEMBL18056618
ZINC ZINC000013536586
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