4-AMINO-N-(2,6-BIS-DIMETHYLAMINO-PYRIMIDIN-4-YL)-BENZENESULFONAMIDE

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Synonyms
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 JELFWSXQTXRMAJ-UHFFFAOYSA-N
Smiles CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChI
InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N6O2S
Molecular Weight 308.36
AlogP 1.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 130.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 58 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 58 -

Cross References

Resources Reference
ChEMBL CHEMBL433461
PubChem 5312145
SureChEMBL SCHEMBL678897
ZINC ZINC00023472
CONTENTS