2-(4-(METHYLSULFONYL)PHENYL)-N-((5-METHYLTHIOPHEN-2-YL)METHYL)-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 SMTBZOBLEASWDA-UHFFFAOYSA-N
Smiles Cc1ccc(CNc2cc(nc(n2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)s1
InChI
InChI=1S/C18H16F3N3O2S2/c1-11-3-6-13(27-11)10-22-16-9-15(18(19,20)21)23-17(24-16)12-4-7-14(8-5-12)28(2,25)26/h3-9H,10H2,1-2H3,(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16F3N3O2S2
Molecular Weight 427.46
AlogP 4.38
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 108.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 11.7-85471239.08 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11.7-85471239.08 - - -

Cross References

Resources Reference
ChEMBL CHEMBL269818
PubChem 44456591
SureChEMBL SCHEMBL24334971
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