ISO-PROPYL,PHENPROPYL-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 NHBDEPGSXNNZHW-UHFFFAOYSA-N
Smiles CSc1ncc(C2C(=C(C)NC(=C2C(=O)OC(C)C)C)C(=O)OCCCc3ccccc3)n1Nc4ccccc4
InChI
InChI=1S/C31H36N4O4S/c1-20(2)39-30(37)27-22(4)33-21(3)26(29(36)38-18-12-15-23-13-8-6-9-14-23)28(27)25-19-32-31(40-5)35(25)34-24-16-10-7-11-17-24/h6-11,13-14,16-17,19-20,28,33-34H,12,15,18H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36N4O4S
Molecular Weight 560.71
AlogP 5.82
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 119.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 6.22 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 6.22 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236217
PubChem 76322571
CONTENTS