(S)-3-(3-CHLORO-4-METHYLPHENYL)-1-(2-HYDROXYBENZYL)-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 KILHXADCRMKIPO-GPDNFFQDSA-N
Smiles CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]3CC(=O)N(C(=O)N3Cc4ccccc4O)c5ccc(C)c(Cl)c5
InChI
InChI=1S/C26H29ClN2O7/c1-14-9-10-16(11-17(14)27)29-20(31)12-18(28(25(29)32)13-15-7-5-6-8-19(15)30)21-22(33-4)23-24(34-21)36-26(2,3)35-23/h5-11,18,21-24,30H,12-13H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29ClN2O7
Molecular Weight 516.97
AlogP 3.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 97.77
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 26
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 26

Cross References

Resources Reference
ChEMBL CHEMBL2262896
PubChem 76333933
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