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

/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 ABXVINMVEWOIAD-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)C2=C(C#N)C(=O)NC(=N2)SCCC(=O)Oc3ccccc3
InChI
InChI=1S/C20H14BrN3O3S/c21-14-8-6-13(7-9-14)18-16(12-22)19(26)24-20(23-18)28-11-10-17(25)27-15-4-2-1-3-5-15/h1-9H,10-11H2,(H,23,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14BrN3O3S
Molecular Weight 456.31
AlogP 4.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 116.84
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 30000-30199.52 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- 30000-30199.52 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236456
PubChem 71588939
CONTENTS