compound 22 [PMID: 24754609]   Click here for help

GtoPdb Ligand ID: 10234

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 22 is an isoform-selective PI3Kγ inhibitor [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 122.2
Molecular weight 436.17
XLogP 2.65
No. Lipinski's rules broken 0
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Canonical SMILES CCCn1cnc(c1)CCNC(=O)Nc1nc2c(s1)cc(cc2)c1cncc(c1)OC
Isomeric SMILES CCCn1cnc(c1)CCNC(=O)Nc1nc2c(s1)cc(cc2)c1cncc(c1)OC
InChI InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma Primary target of this compound Hs Inhibitor Inhibition 8.7 pKi - 1
pKi 8.7 (Ki 2x10-9 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Hs Inhibitor Inhibition 6.9 pKi - 1
pKi 6.9 (Ki 1.32x10-7 M) [1]