seletalisib   Click here for help

GtoPdb Ligand ID: 9800

Synonyms: UCB 5857 | UCB-5857 | UCB5857
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Seletalisib is an orally bioavailable, potent and selective, ATP-competitive, small molecule inhibitor of PI3Kδ that is being developed by UCB Pharma for the treatment of immune and inflammatory diseases [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 90.53
Molecular weight 482.09
XLogP 5.6
No. Lipinski's rules broken 1
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Canonical SMILES [O-][n+]1cccc(c1)c1nc2c(cc1C(C(F)(F)F)Nc1ncnc3c1nccc3)cccc2Cl
Isomeric SMILES [O-][n+]1cccc(c1)c1nc2c(cc1[C@H](C(F)(F)F)Nc1ncnc3c1nccc3)cccc2Cl
InChI InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1
1. Allen RA, Brookings DC, Powell MJ, Delgado J, Shuttleworth LK, Merriman M, Fahy IJ, Tewari R, Silva JP, Healy LJ et al.. (2017)
Seletalisib: Characterization of a Novel, Potent, and Selective Inhibitor of PI3Kδ.
J Pharmacol Exp Ther, 361 (3): 429-440. [PMID:28442583]
2. Helmer E, Watling M, Jones E, Tytgat D, Jones M, Allen R, Payne A, Koch A, Healy E. (2017)
First-in-human studies of seletalisib, an orally bioavailable small-molecule PI3Kδ inhibitor for the treatment of immune and inflammatory diseases.
Eur J Clin Pharmacol, 73 (5): 581-591. [PMID:28160012]