RAC-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYL-3-(PHENYLTHIO)PYRAN-2-ONE

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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 ASRZYWFJGVRMBK-UHFFFAOYSA-N
Smiles OC1=C(Sc2ccccc2)C(=O)OC(COc3ccc4ccccc4c3)(C1)c5ccccc5
InChI
InChI=1S/C28H22O4S/c29-25-18-28(22-11-3-1-4-12-22,32-27(30)26(25)33-24-13-5-2-6-14-24)19-31-23-16-15-20-9-7-8-10-21(20)17-23/h1-17,29H,18-19H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22O4S
Molecular Weight 454.54
AlogP 5.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 81.06
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 126 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 126 - - -
Simian immunodeficiency virus
9800 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234324
PubChem 76307941
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