DIMETHYL 2,6-DIMETHYL-4-{3-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXOETHOXY]-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 OOWKVRPAFXWENV-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCN(C)CC3)c2)C(=O)OC)C
InChI
InChI=1S/C24H31N3O6/c1-15-20(23(29)31-4)22(21(16(2)25-15)24(30)32-5)17-7-6-8-18(13-17)33-14-19(28)27-11-9-26(3)10-12-27/h6-8,13,22,25H,9-12,14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N3O6
Molecular Weight 457.52
AlogP 1.08
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 97.41
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 9540-10000 - - 0-52.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 9540-10000 - - 0-52.5

Cross References

Resources Reference
ChEMBL CHEMBL2237190
PubChem 76333490
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