DIMETHYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

/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 TUCONRIXYFPWPE-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC)C
InChI
InChI=1S/C21H24N4O4S/c1-12-16(19(26)28-3)18(17(13(2)23-12)20(27)29-4)15-11-22-21(30-5)25(15)24-14-9-7-6-8-10-14/h6-11,18,23-24H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N4O4S
Molecular Weight 428.5
AlogP 2.73
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 119.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 3.54 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 3.54 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236224
PubChem 76326157
CONTENTS