3-[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-4-(2-PHENYLETHYL)-1,3-THIAZOL-5-YL]PROPANAL

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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 VEUUDHJXHDYHBJ-UHFFFAOYSA-N
Smiles O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc3ccccc3
InChI
InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,19H,7-8,13-18,20-21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31NO2S2
Molecular Weight 465.67
AlogP 5.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 100.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- 39100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leishmania donovani
8200 - - - -
Plasmodium falciparum
- 39100 - - 26
Plasmodium falciparum D6
- - - - 45

Cross References

Resources Reference
ChEMBL CHEMBL2260630
PubChem 71463490
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