BAY1125976   Click here for help

GtoPdb Ligand ID: 10908

Synonyms: BAY-1125976 | Example 5 [WO2012136776A1]
Compound class: Synthetic organic
Comment: BAY1125976 is an allosteric inhibitor of AKT1 and AKT2 that is being developed by Bayer for oncology potential. It is claimed as example 5 in Bayer's patent WO2012136776A1 [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 2
Rotatable bonds 4
Topological polar surface area 99.3
Molecular weight 383.17
XLogP 3.82
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)c1ccc2n(n1)c(c1ccccc1)c(n2)c1ccc(cc1)C1(N)CCC1
Isomeric SMILES NC(=O)c1ccc2n(n1)c(c1ccccc1)c(n2)c1ccc(cc1)C1(N)CCC1
InChI InChI=1S/C23H21N5O/c24-22(29)18-11-12-19-26-20(21(28(19)27-18)16-5-2-1-3-6-16)15-7-9-17(10-8-15)23(25)13-4-14-23/h1-3,5-12H,4,13-14,25H2,(H2,24,29)
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Molecular structure representations generated using Open Babel