(S)-TERT-BUTYL 4-(METHYLTHIO)-1-OXO-1-(THIAZOL-2-YLAMINO)BUTAN-2-YLCARBAMATE

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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 ZTZMELZBVCXIJS-VIFPVBQESA-N
Smiles CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nccs1
InChI
InChI=1S/C13H21N3O3S2/c1-13(2,3)19-12(18)15-9(5-7-20-4)10(17)16-11-14-6-8-21-11/h6,8-9H,5,7H2,1-4H3,(H,15,18)(H,14,16,17)/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N3O3S2
Molecular Weight 331.45
AlogP 1.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 133.86
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 10170-18200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261397
PubChem 36252861
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