ISO-PROPYL,TERT-BUTYL-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 JTMXDNLBHNHBSW-UHFFFAOYSA-N
Smiles CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)(C)C)C)C(=O)OC(C)C)n1Nc3ccccc3
InChI
InChI=1S/C26H34N4O4S/c1-15(2)33-23(31)20-16(3)28-17(4)21(24(32)34-26(5,6)7)22(20)19-14-27-25(35-8)30(19)29-18-12-10-9-11-13-18/h9-15,22,28-29H,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34N4O4S
Molecular Weight 498.64
AlogP 4.39
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 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 68.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 68.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236214
PubChem 76333420
CONTENTS