OSU-03012   Click here for help

GtoPdb Ligand ID: 8005

Synonyms: AR-12 | OSU03012
PDB Ligand
Compound class: Synthetic organic
Comment: OSU-03012 is a potent inhibitor of recombinant 3-phosphoinositide dependent protein kinase 1 (PDK1). Its discovery is described in [3], where it is compound 34. The PDK1/Akt signaling pathway plays a key role in cancer cell growth, survival, and tumour angiogenesis and represents a promising target for oncology therapeutics [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 72.42
Molecular weight 460.15
XLogP 5.68
No. Lipinski's rules broken 1
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Canonical SMILES NCC(=O)Nc1ccc(cc1)n1nc(cc1c1ccc2c(c1)ccc1c2cccc1)C(F)(F)F
Isomeric SMILES NCC(=O)Nc1ccc(cc1)n1nc(cc1c1ccc2c(c1)ccc1c2cccc1)C(F)(F)F
InChI InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
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Molecular structure representations generated using Open Babel