S-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YL O-ETHYL CARBONOTHIOATE

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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 KKBLLOYWQIAELP-UHFFFAOYSA-N
Smiles CCOC(=O)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1
InChI
InChI=1S/C16H16ClN3O4S2/c1-5-23-15(22)26-13-18-9-7-10(8(17)6-11(9)25-13)20-14(21)24-12(19-20)16(2,3)4/h6-7H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16ClN3O4S2
Molecular Weight 413.9
AlogP 5.79
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 134.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 70
Brassica juncea
- - - - 70
Digitaria sanguinalis
- - - - 0
Echinochloa crus-galli
- - - - 0
Eclipta prostrata
- - - - 40
Homo sapiens
- - - 330-331.13 -
Poa annua
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL1926963
PubChem 45276488
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