pifusertib   Click here for help

GtoPdb Ligand ID: 12084

Synonyms: TAS-117 | TAS117
Compound class: Synthetic organic
Comment: We obtained the chemical structure for pifusertib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a serine/ threonine kinase inhibitor and antineoplastic. This appears to match the structure for TAS-117 which is an allosteric pan-Akt Inhibitor whose structure was depicted in [2], but the absolute stereo specification has been difficult to resolve. TAS-117 inhibits Akt1, 2, and 3 with similar potencies.
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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 3
Topological polar surface area 86.19
Molecular weight 424.19
XLogP 4.47
No. Lipinski's rules broken 0
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Canonical SMILES C[C@]1(O)C[C@@](C1)(N)c1ccc(cc1)c1nc2n(c1c1ccccc1)COc1c2cncc1
Isomeric SMILES C[C@@]1(O)C[C@@](N)(C1)c1ccc(cc1)c1c(n2COc3c(cncc3)c2n1)c1ccccc1
InChI InChI=1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/t25-,26-
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Molecular structure representations generated using Open Babel