RAC-3-(2-ETHYLPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-((NAPHTHALEN-1-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 PGSJAZMVCURUQU-UHFFFAOYSA-N
Smiles CCc1ccccc1SC2=C(O)CC(COc3cccc4ccccc34)(OC2=O)c5ccccc5
InChI
InChI=1S/C30H26O4S/c1-2-21-11-7-9-18-27(21)35-28-25(31)19-30(34-29(28)32,23-14-4-3-5-15-23)20-33-26-17-10-13-22-12-6-8-16-24(22)26/h3-18,31H,2,19-20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26O4S
Molecular Weight 482.59
AlogP 6.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 81.06
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 100 - - -
Simian immunodeficiency virus
11000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234383
PubChem 76329612
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