DIMETHYL 2,6-DIMETHYL-4-[3-(2-OXO-2-PYRROLIDIN-1-YLETHOXY)PHENYL]-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 UKMGSDPJTKKYJL-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCCC3)c2)C(=O)OC)C
InChI
InChI=1S/C23H28N2O6/c1-14-19(22(27)29-3)21(20(15(2)24-14)23(28)30-4)16-8-7-9-17(12-16)31-13-18(26)25-10-5-6-11-25/h7-9,12,21,24H,5-6,10-11,13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N2O6
Molecular Weight 428.48
AlogP 1.58
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 94.17
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 3600-4570.88 - - 0-60.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 3600-4570.88 - - 0-60.3

Cross References

Resources Reference
ChEMBL CHEMBL2237188
PubChem 76308156
CONTENTS