3-(4-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-3-(4-METHOXYBENZYL)-2,6-DIOXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BENZONITRILE

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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 MEWPNTZNTKYBKJ-LKRITZJLSA-N
Smiles CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C3CC(=O)N(C(=O)N3Cc4ccc(OC)cc4)c5cccc(c5)C#N
InChI
InChI=1S/C27H29N3O7/c1-27(2)36-24-23(34-4)22(35-25(24)37-27)20-13-21(31)30(18-7-5-6-17(12-18)14-28)26(32)29(20)15-16-8-10-19(33-3)11-9-16/h5-12,20,22-25H,13,15H2,1-4H3/t20?,22-,23+,24-,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29N3O7
Molecular Weight 507.54
AlogP 2.05
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 110.56
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- - - - 34
Mus musculus
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL2259901
PubChem 76330056
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