IPI549   Click here for help

GtoPdb Ligand ID: 9563

Synonyms: compound 26 [PMID: 27660692] | eganelisib | IPI-549
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: IPI549 is an orally bioavailable, highly selective small molecule PI3Kγ inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 124.61
Molecular weight 528.2
XLogP 5.31
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cn1ncc(c1)C#Cc1cccc2c1c(=O)n(c(c2)C(NC(=O)c1c(N)nn2c1nccc2)C)c1ccccc1
Isomeric SMILES Cn1ncc(c1)C#Cc1cccc2c1c(=O)n(c(c2)[C@@H](NC(=O)c1c(N)nn2c1nccc2)C)c1ccccc1
InChI InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
InChI Key XUMALORDVCFWKV-IBGZPJMESA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Synonyms Click here for help
compound 26 [PMID: 27660692] | eganelisib | IPI-549
Database Links Click here for help
GtoPdb PubChem SID 336446949
PubChem CID 91933883
RCSB PDB Ligand V7Y
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