ETHYL,BENZYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE

/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 PTGNGDXCVQAGJU-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCc4ccccc4)C
InChI
InChI=1S/C28H30N4O4S/c1-5-35-26(33)23-18(2)30-19(3)24(27(34)36-17-20-12-8-6-9-13-20)25(23)22-16-29-28(37-4)32(22)31-21-14-10-7-11-15-21/h6-16,25,30-31H,5,17H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30N4O4S
Molecular Weight 518.63
AlogP 4.66
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 119.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 1.86 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 1.86 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236212
PubChem 71475953
CONTENTS