BRUSSALEXIN A

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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 OBOJQFIBBALTIN-UHFFFAOYSA-N
Smiles C=CCNC(=O)SCc1c[nH]c2ccccc12
InChI
InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2OS
Molecular Weight 246.33
AlogP 3.07
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 70.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leptosphaeria maculans
- - - - 7-43

Cross References

Resources Reference
ChEMBL CHEMBL2253034
PubChem 16048626
CONTENTS