ETHYL 2-(2-(4-CHLORO-3-NITROPHENYL)-2-OXOETHYLTHIO)-4-METHYL-6-PHENYL-1,6-DIHYDROPYRIMIDINE-5-CARBOXYLATE

/static/temp/default.svg Search structure
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 VGTPYWFPZMWGMC-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)N=C(NC1c2ccccc2)SCC(=O)c3ccc(Cl)c(c3)[N+](=O)[O-]
InChI
InChI=1S/C22H20ClN3O5S/c1-3-31-21(28)19-13(2)24-22(25-20(19)14-7-5-4-6-8-14)32-12-18(27)15-9-10-16(23)17(11-15)26(29)30/h4-11,20H,3,12H2,1-2H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20ClN3O5S
Molecular Weight 473.93
AlogP 4.69
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 138.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cryptosporidium parvum
- 2300 - - -
Homo sapiens
- 3000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261693
PubChem 76308482
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