ISOPROPYL 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 DQWWUYVMXBHPSF-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(=C(C1c2csc(n2)c3ccc(Cl)cc3)C(=O)OC(C)C)C
InChI
InChI=1S/C22H23ClN2O4S/c1-11(2)29-22(27)18-13(4)24-12(3)17(21(26)28-5)19(18)16-10-30-20(25-16)14-6-8-15(23)9-7-14/h6-11,19,24H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23ClN2O4S
Molecular Weight 446.95
AlogP 3.86
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 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 13600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 13600 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262242
PubChem 76312192
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