RAC-3-(BENZYLTHIO)-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 ZFRBLOWSLWKEOB-UHFFFAOYSA-N
Smiles OC1=C(SCc2ccccc2)C(=O)OC(COc3ccc4ccccc4c3)(C1)c5ccccc5
InChI
InChI=1S/C29H24O4S/c30-26-18-29(24-13-5-2-6-14-24,20-32-25-16-15-22-11-7-8-12-23(22)17-25)33-28(31)27(26)34-19-21-9-3-1-4-10-21/h1-17,30H,18-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H24O4S
Molecular Weight 468.56
AlogP 5.75
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 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 73 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 73 - - -
Simian immunodeficiency virus
7900 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234330
PubChem 76307942
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