METHYL,ISO-PROPYL1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE

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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 XRNGDZVBKNEJNG-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2cnc(SC)n2Nc3ccccc3)C(=O)OC(C)C)C
InChI
InChI=1S/C23H28N4O4S/c1-13(2)31-22(29)19-15(4)25-14(3)18(21(28)30-5)20(19)17-12-24-23(32-6)27(17)26-16-10-8-7-9-11-16/h7-13,20,25-26H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N4O4S
Molecular Weight 456.56
AlogP 3.45
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 119.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 6.35 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 6.35 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236234
PubChem 76315254
CONTENTS