TERTIARYBUTYL METHYL 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 BUNKNZMPINHMAF-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C23H25ClN2O4S/c1-12-17(21(27)29-6)19(18(13(2)25-12)22(28)30-23(3,4)5)16-11-31-20(26-16)14-7-9-15(24)10-8-14/h7-11,19,25H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25ClN2O4S
Molecular Weight 460.97
AlogP 4.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 105.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 46000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 46000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262246
PubChem 76308516
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