PAULLONE 2

/static/temp/default.svg Search structure
Synonyms
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 LBVIZFWUIQSZHP-UHFFFAOYSA-N
Smiles O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1
InChI
InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11N3O
Molecular Weight 273.29
AlogP 2.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 68.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 10 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10 - - -

Cross References

Resources Reference
ChEMBL CHEMBL299756
PDB PAK
PubChem 397216
SureChEMBL SCHEMBL5688525
ZINC ZINC01863090
CONTENTS