DIMETHYL 4-{3-METHOXY-4-[2-(3-METHYLPIPERIDIN-1-YL)-2-OXOETHOXY]-PHENYL}-2,6-DIMETHYL-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 FGILMNITUPCUGA-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC(C)C3)c(OC)c2)C(=O)OC)C
InChI
InChI=1S/C26H34N2O7/c1-15-8-7-11-28(13-15)21(29)14-35-19-10-9-18(12-20(19)32-4)24-22(25(30)33-5)16(2)27-17(3)23(24)26(31)34-6/h9-10,12,15,24,27H,7-8,11,13-14H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34N2O7
Molecular Weight 486.56
AlogP 2.34
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 103.4
Molecular species NEUTRAL
Aromatic Rings 1.0
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
- 1730-10000 - - 0-83.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 1730-10000 - - 0-83.1

Cross References

Resources Reference
ChEMBL CHEMBL2237179
PubChem 76322651
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