sapanisertib   Click here for help

GtoPdb Ligand ID: 7933

Synonyms: INK 128 | INK-128 | INK128 | MLN0128 | TAK-228
PDB Ligand
Compound class: Synthetic organic
Comment: Sapanisertib (INK128) is an ATP-competitive inhibitor of mTOR in mTORC1 and mTORC2 complexes, that exhibits potent anti-tumour activity [1-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 121.67
Molecular weight 309.13
XLogP 1.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1oc2c(n1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C
Isomeric SMILES Nc1oc2c(n1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C
InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
InChI Key GYLDXIAOMVERTK-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel