RAC-3-(O-TOLYLTHIO)-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 XPJWTZPVLSOVJC-UHFFFAOYSA-N
Smiles Cc1ccccc1SC2=C(O)CC(CSc3ccccc3)(OC2=O)c4ccccc4
InChI
InChI=1S/C25H22O3S2/c1-18-10-8-9-15-22(18)30-23-21(26)16-25(28-24(23)27,19-11-4-2-5-12-19)17-29-20-13-6-3-7-14-20/h2-15,26H,16-17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22O3S2
Molecular Weight 434.57
AlogP 5.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 97.13
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 240 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 240 - - -
Simian immunodeficiency virus
13200 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234334
PubChem 76333269
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