DIMETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE 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 YMWRFBLVGVAEEC-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC)C
InChI
InChI=1S/C20H19ClN2O4S/c1-10-15(19(24)26-3)17(16(11(2)22-10)20(25)27-4)14-9-28-18(23-14)12-5-7-13(21)8-6-12/h5-9,17,22H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19ClN2O4S
Molecular Weight 418.89
AlogP 3.13
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 105.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 4430 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 4430 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262228
PubChem 76333896
CONTENTS