(3E)-4-[5-(3-HYDROXYPROPYL)-4-(2-PHENYETHYL)-1,3-THIAZOL-2-YL]-1-[(3-PHENYLPROPYL)THIO]BUT-3-ENE-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 ITQRHLFMJCYSRX-FBMGVBCBSA-N
Smiles OCCCc1sc(\C=C\C(=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/h1-6,9-12,16,18,29H,7-8,13-15,17,19-21H2/b18-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31NO2S2
Molecular Weight 465.67
AlogP 6.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 103.73
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
- 29400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leishmania donovani
4500 - - - -
Plasmodium falciparum
13800 29400 - - -
Plasmodium falciparum D6
35400 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260628
PubChem 11612408
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