2-(4-(METHYLSULFONYL)PHENYL)-6-(THIOPHEN-2-YLMETHYLAMINO)PYRIMIDIN-4-OL

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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 KKJOEUUEBZMISE-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(cc1)c2nc(O)cc(NCc3cccs3)n2
InChI
InChI=1S/C16H15N3O3S2/c1-24(21,22)13-6-4-11(5-7-13)16-18-14(9-15(20)19-16)17-10-12-3-2-8-23-12/h2-9H,10H2,1H3,(H2,17,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N3O3S2
Molecular Weight 361.44
AlogP 3.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 128.8
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 79.4-12594473.01 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 79.4-12594473.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL272393
PubChem 44456797
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