DIMETHYL 4-{3-METHOXY-4-[2-(4-METHYLPIPERAZIN-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 GWVHBVAVAYVKSD-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCN(C)CC3)c(OC)c2)C(=O)OC)C
InChI
InChI=1S/C25H33N3O7/c1-15-21(24(30)33-5)23(22(16(2)26-15)25(31)34-6)17-7-8-18(19(13-17)32-4)35-14-20(29)28-11-9-27(3)10-12-28/h7-8,13,23,26H,9-12,14H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33N3O7
Molecular Weight 487.55
AlogP 1.06
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 106.64
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
- 6910-9100 - - 0-51.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 6910-9100 - - 0-51.3

Cross References

Resources Reference
ChEMBL CHEMBL2237176
PubChem 76319005
CONTENTS