GSK690693   

GtoPdb Ligand ID: 5196

Synonyms: compound 3g [PMID 18800763] | GSK 690693 | GSK-690693
Compound class: Synthetic organic
Comment: GSK-690693 is an ATP competitive, pan-AKT kinase inhibitor [2-3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 137.14
Molecular weight 425.22
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1c(nc2c1c(OCC1CCCNC1)cnc2C#CC(O)(C)C)c1nonc1N
Isomeric SMILES CCn1c(nc2c1c(OC[C@H]1CCCNC1)cnc2C#CC(O)(C)C)c1nonc1N
InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
InChI Key KGPGFQWBCSZGEL-ZDUSSCGKSA-N
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Molecular structure representations generated using Open Babel