PHENYL 3-(5-CYANO-6-OXO-4-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)PROPANOATE

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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 QLFVEUMGVGDWIM-UHFFFAOYSA-N
Smiles FC(F)(F)c1cccc(c1)C2=C(C#N)C(=O)NC(=N2)SCCC(=O)Oc3ccccc3
InChI
InChI=1S/C21H14F3N3O3S/c22-21(23,24)14-6-4-5-13(11-14)18-16(12-25)19(29)27-20(26-18)31-10-9-17(28)30-15-7-2-1-3-8-15/h1-8,11H,9-10H2,(H,26,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14F3N3O3S
Molecular Weight 445.41
AlogP 4.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 116.85
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 12882.5-13000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- 12882.5-13000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236459
PubChem 71588942
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