N-(3-NITROPHENYLCARBAMOYL)-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 VAUDWAIMEYBSIM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)c1
InChI
InChI=1S/C19H27N3O6S/c23-17-12-7-5-3-1-2-4-6-8-13-18(17)29(27,28)21-19(24)20-15-10-9-11-16(14-15)22(25)26/h9-11,14,18H,1-8,12-13H2,(H2,20,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27N3O6S
Molecular Weight 425.5
AlogP 4.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 146.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL2252376
PubChem 76333641
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