DIMETHYL 4-[4-(2-METHOXY-2-OXOETHOXY)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DI-CARBOXYLATE

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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 RPHRGOVQNBWOQH-UHFFFAOYSA-N
Smiles COC(=O)COc1ccc(cc1)C2C(=C(C)NC(=C2C(=O)OC)C)C(=O)OC
InChI
InChI=1S/C20H23NO7/c1-11-16(19(23)26-4)18(17(12(2)21-11)20(24)27-5)13-6-8-14(9-7-13)28-10-15(22)25-3/h6-9,18,21H,10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23NO7
Molecular Weight 389.4
AlogP 1.56
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 100.16
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 2100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 2100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237185
PubChem 60168018
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