4-(1-FLUORO-NAPHTHALEN-2-YLMETHYL)-5-PIPERIDIN-4-YL-ISOXAZOL-3-OL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HCQSUEXPRMCNOT-UHFFFAOYSA-N
Smiles Oc1noc(C2CCNCC2)c1Cc3ccc4ccccc4c3F
InChI
InChI=1S/C19H19FN2O2/c20-17-14(6-5-12-3-1-2-4-15(12)17)11-16-18(24-22-19(16)23)13-7-9-21-10-8-13/h1-6,13,21H,7-11H2,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19FN2O2
Molecular Weight 326.36
AlogP 3.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.29
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 19-19.05 -

Cross References

Resources Reference
ChEMBL CHEMBL371854
PubChem 11338737
CONTENTS