PROPYL 2-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE

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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 IQJZJDRGTMGVIU-UHFFFAOYSA-N
Smiles CCCOC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1
InChI
InChI=1S/C18H20BrN3O4S2/c1-5-6-25-14(23)9-27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(2,3)4/h7-8H,5-6,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20BrN3O4S2
Molecular Weight 486.4
AlogP 5.68
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 134.62
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 50
Brassica juncea
- - - - 0
Digitaria sanguinalis
- - - - 0
Echinochloa crus-galli
- - - - 0
Eclipta prostrata
- - - - 30
Homo sapiens
- - - 3090.3-3100 -
Poa annua
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2230206
PubChem 45277127
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