METHYL PHENYLETHYL 1,4-DIHYDRO-2,6-DIMETHYL-4-[2-(4-CHLOROPHENYL)-4-THIAZOLYL]-3,5-PYRIDINE 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 QNZKNIJWECXBRC-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OCCc4ccccc4)C
InChI
InChI=1S/C27H25ClN2O4S/c1-16-22(26(31)33-3)24(21-15-35-25(30-21)19-9-11-20(28)12-10-19)23(17(2)29-16)27(32)34-14-13-18-7-5-4-6-8-18/h4-12,15,24,29H,13-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25ClN2O4S
Molecular Weight 509.02
AlogP 5.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 105.76
Molecular species NEUTRAL
Aromatic Rings 3.0
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
- 10200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 10200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262254
PubChem 76312194
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