PF-4708671   

GtoPdb Ligand ID: 8036

Synonyms: PF4708671
Compound class: Synthetic organic
Comment: PF-4708671 [1] is an inhibitor that can be used as a tool compound to study the activity of the AGC family protein kinase RPS6KB1 (p70S6K). PF-4708671 has some off-target activity against MSK1.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 60.94
Molecular weight 390.18
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCc1cncnc1N1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)C(F)(F)F
Isomeric SMILES CCc1cncnc1N1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)C(F)(F)F
InChI InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
InChI Key FBLPQCAQRNSVHB-UHFFFAOYSA-N
References
1. Pearce LR, Alton GR, Richter DT, Kath JC, Lingardo L, Chapman J, Hwang C, Alessi DR. (2010)
Characterization of PF-4708671, a novel and highly specific inhibitor of p70 ribosomal S6 kinase (S6K1).
Biochem. J., 431 (2): 245-55. [PMID:20704563]