DICYCLOPENTYL 4-(4-CHLORO-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

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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 ICSWZCYZUKRSAP-UHFFFAOYSA-N
Smiles CC1=C(C(C(=C(C)N1)C(=O)OC2CCCC2)c3[nH]cnc3Cl)C(=O)OC4CCCC4
InChI
InChI=1S/C22H28ClN3O4/c1-12-16(21(27)29-14-7-3-4-8-14)18(19-20(23)25-11-24-19)17(13(2)26-12)22(28)30-15-9-5-6-10-15/h11,14-15,18,26H,3-10H2,1-2H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28ClN3O4
Molecular Weight 433.93
AlogP 3.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 93.31
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 97.72 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 97.72 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2238567
CONTENTS