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

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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 IVJITFLZWWSRAH-UHFFFAOYSA-N
Smiles CCOC(=O)CCCSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1
InChI
InChI=1S/C19H22FN3O4S2/c1-5-26-15(24)7-6-8-28-17-21-12-10-13(11(20)9-14(12)29-17)23-18(25)27-16(22-23)19(2,3)4/h9-10H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22FN3O4S2
Molecular Weight 439.52
AlogP 5.18
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 134.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Abutilon theophrasti
- - - - 0-50
Amaranthus retroflexus
- - - - 60-90
Brassica juncea
- - - - 50-50
Cyperus iria
- - - - 60-70
Digitaria sanguinalis
- - - - 0
Echinochloa crus-galli
- - - - 0
Eclipta prostrata
- - - - 50-70
Homo sapiens
- - - 700-707.95 -
Poa annua
- - - - 0
Polygonum humifusum
- - - - 50-80
Rumex acetosa
- - - - 50-70

Cross References

Resources Reference
ChEMBL CHEMBL1926961
CONTENTS