ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-FLUOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE

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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 ZHIVDQYDASYUSL-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1
InChI
InChI=1S/C18H20FN3O4S2/c1-6-25-14(23)9(2)27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h7-9H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20FN3O4S2
Molecular Weight 425.5
AlogP 5.1
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 134.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Abutilon theophrasti
- - - - 80-100
Amaranthus retroflexus
- - - - 60-90
Brassica juncea
- - - - 70-75
Cyperus iria
- - - - 90-100
Digitaria sanguinalis
- - - - 50
Echinochloa crus-galli
- - - - 0
Eclipta prostrata
- - - - 80-95
Homo sapiens
- - - 1412.54-1420 -
Poa annua
- - - - 50
Polygonum humifusum
- - - - 60-70
Rumex acetosa
- - - - 95-100

Cross References

Resources Reference
ChEMBL CHEMBL1926860
PubChem 45276966
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