ISO-PROPYL,METHOXYETHYL-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 XCGVOMGRGGGBCB-UHFFFAOYSA-N
Smiles COCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC(C)C)C
InChI
InChI=1S/C25H32N4O5S/c1-15(2)34-24(31)21-17(4)27-16(3)20(23(30)33-13-12-32-5)22(21)19-14-26-25(35-6)29(19)28-18-10-8-7-9-11-18/h7-11,14-15,22,27-28H,12-13H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N4O5S
Molecular Weight 500.61
AlogP 3.32
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 129.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 53.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 53.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236215
PubChem 76333421
CONTENTS