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)
1. Collier PN, Martinez-Botella G, Cornebise M, Cottrell KM, Doran JD, Griffith JP, Mahajan S, Maltais F, Moody CS, Huck EP et al.. (2015)
Structural basis for isoform selectivity in a class of benzothiazole inhibitors of phosphoinositide 3-kinase γ.
J Med Chem, 58 (1): 517-21. [PMID:24754609]
2. Collier PN, Messersmith D, Le Tiran A, Bandarage UK, Boucher C, Come J, Cottrell KM, Damagnez V, Doran JD, Griffith JP et al.. (2015)
Discovery of Highly Isoform Selective Thiazolopiperidine Inhibitors of Phosphoinositide 3-Kinase γ.
J Med Chem, 58 (14): 5684-8. [PMID:26121481]