ETHYL 4-(2-METHOXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE

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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 JARBZPDXVYXTSA-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=S)NC1c2ccccc2OC
InChI
InChI=1S/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-7-5-6-8-11(10)19-3/h5-8,13H,4H2,1-3H3,(H2,16,17,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18N2O3S
Molecular Weight 306.38
AlogP 2.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 91.68
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1900 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cryptosporidium parvum
- 2400 - - -
Homo sapiens
- 1900 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261698
PubChem 3145500
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