aloisine A   

GtoPdb Ligand ID: 5924

Synonyms: RP107
Compound class: Synthetic organic
Comment: Aloisine A has inhibitory effect for several CDK and GSK kinases [3]. Please note that ChEMBL and DrugBank represent this compound at a tautomer of our structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 61.54
Molecular weight 267.14
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCc1c(=C2C=CC(=O)C=C2)[nH]c2c1[nH]ccn2
Isomeric SMILES CCCCc1c(=C2C=CC(=O)C=C2)[nH]c2c1[nH]ccn2
InChI InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,17H,2-4H2,1H3,(H,18,19)
InChI Key AYIIQABSVDIZSY-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 2 Hs Inhibitor Inhibition 6.9 pIC50 - 3
pIC50 6.9 (IC50 1.2x10-7 M) [3]
Description: CDK2 in association with cyclin A
cyclin dependent kinase 1 Hs Inhibitor Inhibition 6.8 pIC50 - 3
pIC50 6.8 (IC50 1.5x10-7 M) [3]
Description: CDK1 in association with cyclin B
cyclin dependent kinase 5 Hs Inhibitor Inhibition 6.8 pIC50 - 3
pIC50 6.8 (IC50 1.6x10-7 M) [3]
Description: CDK5 p35
glycogen synthase kinase 3 alpha Hs Inhibitor Inhibition 6.3 pIC50 - 3
pIC50 6.3 (IC50 5x10-7 M) [3]