DIISOPROPYL 2,6-DIMETHYL-4-(2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL)-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 LQXPMDUUHMHMLI-UHFFFAOYSA-N
Smiles CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OC(C)C)n1Nc3ccccc3
InChI
InChI=1S/C25H32N4O4S/c1-14(2)32-23(30)20-16(5)27-17(6)21(24(31)33-15(3)4)22(20)19-13-26-25(34-7)29(19)28-18-11-9-8-10-12-18/h8-15,22,27-28H,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N4O4S
Molecular Weight 484.61
AlogP 4.18
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 119.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 2.16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 2.16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236227
PubChem 76322576
CONTENTS