ETHYL METHYL 4-[3-METHOXY-4-(2-METHOXY-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 ZAMHTKNLLKJDNP-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)OC)c(OC)c2)C(=O)OC)C
InChI
InChI=1S/C22H27NO8/c1-7-30-22(26)19-13(3)23-12(2)18(21(25)29-6)20(19)14-8-9-15(16(10-14)27-4)31-11-17(24)28-5/h8-10,20,23H,7,11H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27NO8
Molecular Weight 433.45
AlogP 1.9
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 109.39
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
- 12800-12882.5 - - 0-5.53
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 12800-12882.5 - - 0-80.38

Cross References

Resources Reference
ChEMBL CHEMBL2237168
PubChem 76311761
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