DICYCLOPENTYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE DICARBOXYLATE

/static/temp/default.svg Search structure
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 WGLQLLFJVVSXRJ-UHFFFAOYSA-N
Smiles CC1=C(C(C(=C(C)N1)C(=O)OC2CCCC2)c3csc(n3)c4ccc(Cl)cc4)C(=O)OC5CCCC5
InChI
InChI=1S/C28H31ClN2O4S/c1-16-23(27(32)34-20-7-3-4-8-20)25(22-15-36-26(31-22)18-11-13-19(29)14-12-18)24(17(2)30-16)28(33)35-21-9-5-6-10-21/h11-15,20-21,25,30H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31ClN2O4S
Molecular Weight 527.07
AlogP 5.94
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 105.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 19000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 19000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262234
PubChem 76323058
CONTENTS