BENZYL-[6-ETHYLSULFANYL-2-(4-METHANESULFONYLPHENYL)PYRIMIDIN-4-YL]AMINE

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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 ZIIIHHMJLGPTGC-UHFFFAOYSA-N
Smiles CCSc1cc(NCc2ccccc2)nc(n1)c3ccc(cc3)S(=O)(=O)C
InChI
InChI=1S/C20H21N3O2S2/c1-3-26-19-13-18(21-14-15-7-5-4-6-8-15)22-20(23-19)16-9-11-17(12-10-16)27(2,24)25/h4-13H,3,14H2,1-2H3,(H,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N3O2S2
Molecular Weight 399.53
AlogP 4.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 105.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 24.1-41494448.81 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 24.1-41494448.81 - - -

Cross References

Resources Reference
ChEMBL CHEMBL408788
PubChem 44456840
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