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

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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 BVDQLOMODWVSCE-PJGLDBICSA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@@H]3CC(=O)N(C(=O)N3)c4ccc(Cl)cc4
InChI
InChI=1S/C18H21ClN2O6/c1-18(2)26-15-14(24-3)13(25-16(15)27-18)11-8-12(22)21(17(23)20-11)10-6-4-9(19)5-7-10/h4-7,11,13-16H,8H2,1-3H3,(H,20,23)/t11-,13+,14-,15+,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21ClN2O6
Molecular Weight 396.82
AlogP 1.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 86.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 17
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 17

Cross References

Resources Reference
ChEMBL CHEMBL2262899
PubChem 76323101
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