DICYCLOHEXYL 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 MTWXRMBEHHMGEH-UHFFFAOYSA-N
Smiles CC1=C(C(C(=C(C)N1)C(=O)OC2CCCCC2)c3csc(n3)c4ccc(Cl)cc4)C(=O)OC5CCCCC5
InChI
InChI=1S/C30H35ClN2O4S/c1-18-25(29(34)36-22-9-5-3-6-10-22)27(24-17-38-28(33-24)20-13-15-21(31)16-14-20)26(19(2)32-18)30(35)37-23-11-7-4-8-12-23/h13-17,22-23,27,32H,3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35ClN2O4S
Molecular Weight 555.13
AlogP 6.85
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 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 11000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 11000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262235
PubChem 76333898
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