PI-103   Click here for help

GtoPdb Ligand ID: 5701

Synonyms: compound 2 [PMID: 17601739] | PI 103 | PIK 103
PDB Ligand
Compound class: Synthetic organic
Comment: The discovery of PI-103 is described in [5], where it is compound 10e. It was originally identified as a PI3Kα/β inhibitor, but has subsequently been found to inhibit catalytic activity of all four PI3K subunits (α, β, γ and δ) [8].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 84.51
Molecular weight 348.12
XLogP 2.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
Isomeric SMILES Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
InChI Key TUVCWJQQGGETHL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenol
Synonyms Click here for help
compound 2 [PMID: 17601739] | PI 103 | PIK 103
Database Links Click here for help
CAS Registry No. 371935-74-9
ChEMBL Ligand CHEMBL573339
GtoPdb PubChem SID 178102328
PubChem CID 9884685
RCSB PDB Ligand X6K
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SynPHARM 80974 (in complex with mechanistic target of rapamycin)