[2-(4-METHANESULFONYLPHENYL)-6-METHOXYPYRIMIDIN-4-YL]THIOPHEN-2-YLMETHYLAMINE

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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 LWZBBNWYOITRHC-UHFFFAOYSA-N
Smiles COc1cc(NCc2cccs2)nc(n1)c3ccc(cc3)S(=O)(=O)C
InChI
InChI=1S/C17H17N3O3S2/c1-23-16-10-15(18-11-13-4-3-9-24-13)19-17(20-16)12-5-7-14(8-6-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N3O3S2
Molecular Weight 375.47
AlogP 3.39
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 117.8
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.4-400000007.99 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.4-400000007.99 - - -

Cross References

Resources Reference
ChEMBL CHEMBL270293
PubChem 44456883
SureChEMBL SCHEMBL24335035
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