6-IMINO-2-THIOXO-5,5-BIS(3,4,5-TRIMETHOXYBENZYL)TETRAHYDROPYRIMIDIN-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 FBTRJWPVTGKGIK-UHFFFAOYSA-N
Smiles COc1cc(CC2(Cc3cc(OC)c(OC)c(OC)c3)C(=N)NC(=S)NC2=O)cc(OC)c1OC
InChI
InChI=1S/C24H29N3O7S/c1-29-15-7-13(8-16(30-2)19(15)33-5)11-24(21(25)26-23(35)27-22(24)28)12-14-9-17(31-3)20(34-6)18(10-14)32-4/h7-10H,11-12H2,1-6H3,(H3,25,26,27,28,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29N3O7S
Molecular Weight 503.57
AlogP 3.66
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 152.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - - 51
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 51

Cross References

Resources Reference
ChEMBL CHEMBL2234389
PubChem 13478502
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