KU-0063794   Click here for help

GtoPdb Ligand ID: 9360

Synonyms: KU-63794 | KU0063794
Compound class: Synthetic organic
Comment: KU-0063794 is a selective inhibitor of mammalian target of rapamycin (mTOR) [1]. It inhibits both mTORC1 and mTORC2 with an IC50 of ~10 nM.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 93.07
Molecular weight 465.24
XLogP 3.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1CO)c1ccc2c(n1)nc(nc2N1CCOCC1)N1CC(C)OC(C1)C
Isomeric SMILES COc1ccc(cc1CO)c1ccc2c(n1)nc(nc2N1CCOCC1)N1C[C@H](C)O[C@@H](C1)C
InChI InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
InChI Key RFSMUFRPPYDYRD-CALCHBBNSA-N
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Molecular structure representations generated using Open Babel