4-[3-PHENYL-4-(2-THIENYL)-6-(TRIFLUOROMETHYL)-1HPYRAZOLO[3,4-B]PYRIDIN-1-YL]BENZENESULFONAMIDE

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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 FJNQUBJTKMRNJI-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(cc(nc24)C(F)(F)F)c5cccs5
InChI
InChI=1S/C23H15F3N4O2S2/c24-23(25,26)19-13-17(18-7-4-12-33-18)20-21(14-5-2-1-3-6-14)29-30(22(20)28-19)15-8-10-16(11-9-15)34(27,31)32/h1-13H,(H2,27,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H15F3N4O2S2
Molecular Weight 500.52
AlogP 5.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 127.49
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 0-0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0-0
Rattus norvegicus
- - - - 51-54

Cross References

Resources Reference
ChEMBL CHEMBL2234370
PubChem 52921250
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