RAC-3-(2,5-DIETHOXYPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-2-YLOXY)METHYL)-6-PHENYLPYRAN-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 UJZWMBMCZFBXLX-UHFFFAOYSA-N
Smiles CCOc1ccc(OCC)c(SC2=C(O)CC(COc3ccc4ccccc4c3)(OC2=O)c5ccccc5)c1
InChI
InChI=1S/C32H30O6S/c1-3-35-26-16-17-28(36-4-2)29(19-26)39-30-27(33)20-32(38-31(30)34,24-12-6-5-7-13-24)21-37-25-15-14-22-10-8-9-11-23(22)18-25/h5-19,33H,3-4,20-21H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H30O6S
Molecular Weight 542.64
AlogP 6.41
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 99.52
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 9.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 9.2 - - -
Simian immunodeficiency virus
4300 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234329
PubChem 54735247
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