N-{3-[2-{3-OXO-4-[(3-PHENYLPROPYL)THIO]BUTYL}-4-(2-PHENYLETHYL)-L,3-THIAZOL-5-YL]PROPYL}ACETAMIDE

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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 HSEWEYXNVDMWQX-UHFFFAOYSA-N
Smiles CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc3ccccc3
InChI
InChI=1S/C29H36N2O2S2/c1-23(32)30-20-8-15-28-27(18-16-25-12-6-3-7-13-25)31-29(35-28)19-17-26(33)22-34-21-9-14-24-10-4-2-5-11-24/h2-7,10-13H,8-9,14-22H2,1H3,(H,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N2O2S2
Molecular Weight 508.74
AlogP 5.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 16.0
Polar Surface Area 112.6
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leishmania donovani
39300 - - - -
Plasmodium falciparum
16800 - - - -
Plasmodium falciparum D6
32400 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260632
PubChem 71463492
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