RAC-3-(2,5-DIMETHYLPHENYLTHIO)-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 KTLRLFNQHLLOKM-UHFFFAOYSA-N
Smiles Cc1ccc(C)c(SC2=C(O)CC(CSc3ccccc3)(OC2=O)c4ccccc4)c1
InChI
InChI=1S/C26H24O3S2/c1-18-13-14-19(2)23(15-18)31-24-22(27)16-26(29-25(24)28,20-9-5-3-6-10-20)17-30-21-11-7-4-8-12-21/h3-15,27H,16-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24O3S2
Molecular Weight 448.6
AlogP 6.37
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 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 196 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 196 - - -
Simian immunodeficiency virus
10000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234337
PubChem 76311532
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