SEPANTRONIUM BROMIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 7H5Q4J1CM5
EPA CompTox DTXSID90228817

Structure

InChI Key QBIYUDDJPRGKNJ-UHFFFAOYSA-M
Smiles COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChI
InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19BrN4O3
Molecular Weight 443.3
AlogP 1.34
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 77.96
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- 500 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gallus gallus
- 25 - - -
Homo sapiens
13.8-92 0.5-500 - - -
Plasmodium falciparum
- 38.6-45.9 - - -

Cross References

Resources Reference
ChEBI 139608
ChEMBL CHEMBL2105734
FDA SRS 7H5Q4J1CM5
PubChem 11178236
SureChEMBL SCHEMBL16584072
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