puquitinib   

GtoPdb Ligand ID: 9928

Synonyms: XC-302 | XC302
Compound class: Synthetic organic
Comment: Puquitinib is an orally active, PI3 kinase inhibitor that induces autophagy by inhibiting the PI3K/AKT/mTOR signaling pathway. Puquitinib is selective for p110δ relative to other PI3K class I enzymes. It is a clinical lead developed for antitumour activity [3].
Puquitinib is a 'pseudo' INN, that takes the form of an INN, but has not been submitted to the World Health Organisation for ratification.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 91.41
Molecular weight 317.14
XLogP 2.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES c1cnc2c(c1)cc(cc2)Nc1nc(NC2CC2)c2c(n1)nc[nH]2
Isomeric SMILES c1cnc2c(c1)cc(cc2)Nc1nc(NC2CC2)c2c(n1)nc[nH]2
InChI InChI=1S/C17H15N7/c1-2-10-8-12(5-6-13(10)18-7-1)22-17-23-15-14(19-9-20-15)16(24-17)21-11-3-4-11/h1-2,5-9,11H,3-4H2,(H3,19,20,21,22,23,24)
InChI Key QUTFBURLXCODBH-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel