AZD3458   Click here for help

GtoPdb Ligand ID: 9997

Synonyms: AZD-3458 | compound 15 [PMID: 29852070]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 15 is an orally available PI3K inhibitor with selectivity for the PI3Kγ isoform [2]. This is a new isoindolinone chemotype that has not previously been used for the design of PI3K inhibitors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 133.06
Molecular weight 433.11
XLogP 1.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)Nc1sc(c(n1)C)c1cc2CN(C(=O)c2c(c1)S(=O)(=O)C)C(C1CC1)C
Isomeric SMILES CC(=O)Nc1sc(c(n1)C)c1cc2CN(C(=O)c2c(c1)S(=O)(=O)C)[C@H](C1CC1)C
InChI InChI=1S/C20H23N3O4S2/c1-10-18(28-20(21-10)22-12(3)24)14-7-15-9-23(11(2)13-5-6-13)19(25)17(15)16(8-14)29(4,26)27/h7-8,11,13H,5-6,9H2,1-4H3,(H,21,22,24)/t11-/m0/s1
InChI Key PAQUFWFUOVDUIO-NSHDSACASA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
AZD-3458 | compound 15 [PMID: 29852070]
Database Links Click here for help
BindingDB Ligand 50274638
CAS Registry No. 2132961-46-5 (source: PubChem)
ChEMBL Ligand CHEMBL4126156
GtoPdb PubChem SID 374883884
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