N-(3-(1-METHYL-1H-PYRROL-2-YL)PROPYL)-2-(4-(METHYLSULFONYL)PHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-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 YINJPFCODKLEMT-UHFFFAOYSA-N
Smiles Cn1cccc1CCCNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
InChI
InChI=1S/C20H21F3N4O2S/c1-27-12-4-6-15(27)5-3-11-24-18-13-17(20(21,22)23)25-19(26-18)14-7-9-16(10-8-14)30(2,28)29/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21F3N4O2S
Molecular Weight 438.47
AlogP 4.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 85.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3980-251258.06 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3980-251258.06 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234866
PubChem 76326065
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