N-(4-FLUOROPHENYLCARBAMOYL)-2-OXOCYCLODODECANE-1-SULFONAMIDE

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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 WGWXWQXMDZTJCD-UHFFFAOYSA-N
Smiles Fc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1
InChI
InChI=1S/C19H27FN2O4S/c20-15-11-13-16(14-12-15)21-19(24)22-27(25,26)18-10-8-6-4-2-1-3-5-7-9-17(18)23/h11-14,18H,1-10H2,(H2,21,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27FN2O4S
Molecular Weight 398.49
AlogP 4.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.72
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Fusarium graminearum
- - - - 18.1

Cross References

Resources Reference
ChEMBL CHEMBL2252371
PubChem 76311934
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