ETHYL 4-(3A,4,5,6,7,7A-HEXAHYDROBENZO[D]THIAZOL-2-YLAMINO)-4-OXOBUTANOATE

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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 MBKKNZZINRKKMY-UHFFFAOYSA-N
Smiles CCOC(=O)CCC(=O)NC1=NC2CCCCC2S1
InChI
InChI=1S/C13H20N2O3S/c1-2-18-12(17)8-7-11(16)15-13-14-9-5-3-4-6-10(9)19-13/h9-10H,2-8H2,1H3,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20N2O3S
Molecular Weight 284.37
AlogP 2.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 93.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- - - - 26.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 26.7

Cross References

Resources Reference
ChEMBL CHEMBL2237004
PubChem 76322641
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