N-(4-AMINOBENZYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-AMINE

/static/temp/default.svg Search structure
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 VCIQSIDGLSVXMZ-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(cc1)c2nc(NCc3ccc(N)cc3)cc(n2)C(F)(F)F
InChI
InChI=1S/C19H17F3N4O2S/c1-29(27,28)15-8-4-13(5-9-15)18-25-16(19(20,21)22)10-17(26-18)24-11-12-2-6-14(23)7-3-12/h2-10H,11,23H2,1H3,(H,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17F3N4O2S
Molecular Weight 422.42
AlogP 3.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 106.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 211.3-4732711.16 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 211.3-4732711.16 - - -

Cross References

Resources Reference
ChEMBL CHEMBL403827
PubChem 44456618
CONTENTS