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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
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
PubChem CID 134611894
Search Google for chemical match using the InChIKey PAQUFWFUOVDUIO-NSHDSACASA-N
Search Google for chemicals with the same backbone PAQUFWFUOVDUIO
UniChem Compound Search for chemical match using the InChIKey PAQUFWFUOVDUIO-NSHDSACASA-N
UniChem Connectivity Search for chemical match using the InChIKey PAQUFWFUOVDUIO-NSHDSACASA-N