N-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)(2-HYDROXYNAPHTHALEN-1-YL)METHYL)BENZAMIDE

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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 MFAYLJUTQVQVFO-UHFFFAOYSA-N
Smiles Oc1ccc2ccccc2c1C(NC(=O)c3ccccc3)c4cn(nc4c5ccccc5)c6ccccc6
InChI
InChI=1S/C33H25N3O2/c37-29-21-20-23-12-10-11-19-27(23)30(29)32(34-33(38)25-15-6-2-7-16-25)28-22-36(26-17-8-3-9-18-26)35-31(28)24-13-4-1-5-14-24/h1-22,32,37H,(H,34,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H25N3O2
Molecular Weight 495.57
AlogP 7.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 67.15
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
unidentified influenza virus
18000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297454
PubChem 71577835
CONTENTS