RAC-3-(2,5-DIETHOXYPHENYLTHIO)-5,6-DIHYDRO-4-HYDROXY-6-PHENYL-6-((PHENYLTHIO)METHYL)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 YTTYAAGWMUDQCW-UHFFFAOYSA-N
Smiles CCOc1ccc(OCC)c(SC2=C(O)CC(CSc3ccccc3)(OC2=O)c4ccccc4)c1
InChI
InChI=1S/C28H28O5S2/c1-3-31-21-15-16-24(32-4-2)25(17-21)35-26-23(29)18-28(33-27(26)30,20-11-7-5-8-12-20)19-34-22-13-9-6-10-14-22/h5-17,29H,3-4,18-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28O5S2
Molecular Weight 508.65
AlogP 6.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 115.59
Molecular species ACID
Aromatic Rings 3.0
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
- 24 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 24 - - -
Simian immunodeficiency virus
5800 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234379
PubChem 76315109
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