DICYCLOHEXYLMETHYL-1,4-DIHYDRO-2,6-DIMETHYL-4-[2-METHYLTHIO-1-(PHENYLAMINO)-1H-IMIDAZOLE-5-YL]-3,5-PYRIDINEDICARBOXYLATE

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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 ZSAQOFMKODYKIG-UHFFFAOYSA-N
Smiles CSc1ncc(C2C(=C(C)NC(=C2C(=O)OCC3CCCCC3)C)C(=O)OCC4CCCCC4)n1Nc5ccccc5
InChI
InChI=1S/C33H44N4O4S/c1-22-28(31(38)40-20-24-13-7-4-8-14-24)30(27-19-34-33(42-3)37(27)36-26-17-11-6-12-18-26)29(23(2)35-22)32(39)41-21-25-15-9-5-10-16-25/h6,11-12,17-19,24-25,30,35-36H,4-5,7-10,13-16,20-21H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H44N4O4S
Molecular Weight 592.79
AlogP 7.11
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 119.78
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 621 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 621 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236223
PubChem 76322575
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