3-{2-({[(3-PHENYLPROPYL)THIO]ACETYL}AMINO)-4-[(E)-2-PHENYLVINYL]-1,3-THIAZOL-5-YL}PROPANAMIDE

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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 ZHOGMVPHPKGOEP-BUHFOSPRSA-N
Smiles NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1\C=C\c3ccccc3
InChI
InChI=1S/C25H27N3O2S2/c26-23(29)16-15-22-21(14-13-20-10-5-2-6-11-20)27-25(32-22)28-24(30)18-31-17-7-12-19-8-3-1-4-9-19/h1-6,8-11,13-14H,7,12,15-18H2,(H2,26,29)(H,27,28,30)/b14-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N3O2S2
Molecular Weight 465.63
AlogP 4.57
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 138.62
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
- 15300-55200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leishmania donovani
47200 - - - -
Plasmodium falciparum
- 15300-55200 - - 26
Plasmodium falciparum D6
- - - - 45

Cross References

Resources Reference
ChEMBL CHEMBL2260634
PubChem 71463493
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