1-BUTYL-3-(2-CHLOROPHENYL)-6-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-2-THIOXOTETRAHYDROPYRIMIDIN-4(1H)-ONE

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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 WWDWFKZGCMRFPY-CUCSMPGESA-N
Smiles CCCCN1C(CC(=O)N(C1=S)c2ccccc2Cl)[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OC
InChI
InChI=1S/C22H29ClN2O5S/c1-5-6-11-24-15(17-18(27-4)19-20(28-17)30-22(2,3)29-19)12-16(26)25(21(24)31)14-10-8-7-9-13(14)23/h7-10,15,17-20H,5-6,11-12H2,1-4H3/t15?,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29ClN2O5S
Molecular Weight 468.99
AlogP 4.02
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 92.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 40
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 19-40

Cross References

Resources Reference
ChEMBL CHEMBL2259912
PubChem 76326428
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