PP-242   Click here for help

GtoPdb Ligand ID: 5704

Synonyms: PP242 | TORKinib
PDB Ligand
Compound class: Synthetic organic
Comment: PP-242 is a selective mTOR inhibitor, which inhibits both mTOR containing protein complexes, mTORC1 and mTORC2. The discovery of PP-242 is described in [1], where it is compound 13.
PubChem entry CID 57347681 represents an alternative tautomer of this compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 105.64
Molecular weight 308.14
XLogP 2.8
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc2c(c1)cc([nH]2)c1nn(c2c1c(N)ncn2)C(C)C
Isomeric SMILES Oc1ccc2c(c1)cc([nH]2)c1nn(c2c1c(N)ncn2)C(C)C
InChI InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
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Molecular structure representations generated using Open Babel