DIMETHOXYETHYL-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 AWBMTDDJCTVDBH-UHFFFAOYSA-N
Smiles COCCOC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OCCOC)C
InChI
InChI=1S/C25H32N4O6S/c1-16-20(23(30)34-13-11-32-3)22(21(17(2)27-16)24(31)35-14-12-33-4)19-15-26-25(36-5)29(19)28-18-9-7-6-8-10-18/h6-10,15,22,27-28H,11-14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N4O6S
Molecular Weight 516.61
AlogP 2.47
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 138.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 17.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 17.9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236220
PubChem 76322573
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