quinostatin   

GtoPdb Ligand ID: 8978

Compound class: Synthetic organic
Comment: Quinostatin is an experimental tool compound which inhibits the lipid-kinase activity of the catalytic subunits of class Ia PI3Ks [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 94.75
Molecular weight 445.2
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCc1ccc(cc1)C(=O)c1cnc2c(c1N1CCC(CC1)C(=O)N)cc1c(c2)OCCO1
Isomeric SMILES CCc1ccc(cc1)C(=O)c1cnc2c(c1N1CCC(CC1)C(=O)N)cc1c(c2)OCCO1
InChI InChI=1S/C26H27N3O4/c1-2-16-3-5-17(6-4-16)25(30)20-15-28-21-14-23-22(32-11-12-33-23)13-19(21)24(20)29-9-7-18(8-10-29)26(27)31/h3-6,13-15,18H,2,7-12H2,1H3,(H2,27,31)
InChI Key TZUJFIBUVNERIP-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
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Hs Inhibitor Inhibition 6.2 pKd - 1
pKd 6.2 (Kd 6x10-7 M) [1]
Description: In vitro binding affinity to recombinant complex of PI3K alpha regulatory and catalytic subunits.
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Hs Inhibitor Inhibition 4.8 pIC50 - 1
pIC50 4.8 (IC50 1.5x10-5 M) [1]
Description: Inhibition of lipid-kinase activity in vitro.
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma Hs Inhibitor Inhibition 4.5 pIC50 - 1
pIC50 4.5 (IC50 3x10-5 M) [1]
Description: Inhibition of lipid-kinase activity in vitro.