N-(1-BENZYLPIPERIDIN-4-YL)-4-(4-CHLOROPHENYLSULFONYL)-3-METHYLTHIOPHENE-2-CARBOXAMIDE

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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 NNTFCTBZVUVGPR-UHFFFAOYSA-N
Smiles Cc1c(scc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC3CCN(Cc4ccccc4)CC3
InChI
InChI=1S/C24H25ClN2O3S2/c1-17-22(32(29,30)21-9-7-19(25)8-10-21)16-31-23(17)24(28)26-20-11-13-27(14-12-20)15-18-5-3-2-4-6-18/h2-10,16,20H,11-15H2,1H3,(H,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25ClN2O3S2
Molecular Weight 489.05
AlogP 4.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 103.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 21.29 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 21.29 -

Cross References

Resources Reference
ChEMBL CHEMBL2297978
PubChem 2811064
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