PLX-4545   Click here for help

GtoPdb Ligand ID: 13574

Synonyms: compound 10 [WO2023283425A1] | PLX4545
Compound class: Synthetic organic
Comment: PLX-4545 is an orally bioavailable molecular glue degrader of the T cell transcription factor IKZF2 (Helios; IKZF2; Q9UKS7). It promotes selective cereblon-mediated degradation of IKZF2 with the intention of enhancing T cell-mediated anti-tumour immune responses. The chemical structure of PLX-4545 was revealed during the First-Time Disclosures session at the ACS Fall 2024 meeting (Denver, Colorado). This matches compound 10 as claimed in Plexium's patent WO2023283425A1 [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 78.95
Molecular weight 473.56
XLogP 1.77
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES C1=CC=C(C=C1)C2CN(C2)[C@H]3CCCC[C@@H]3OC4=CC=C5C(=C4)CN([C@H]6CCC(=O)NC6=O)C5=O
Isomeric SMILES C1CC[C@@H]([C@H](C1)N2CC(C2)C3=CC=CC=C3)OC4=CC5=C(C=C4)C(=O)N(C5)[C@H]6CCC(=O)NC6=O
InChI InChI=1S/C28H31N3O4/c32-26-13-12-24(27(33)29-26)31-17-19-14-21(10-11-22(19)28(31)34)35-25-9-5-4-8-23(25)30-15-20(16-30)18-6-2-1-3-7-18/h1-3,6-7,10-11,14,20,23-25H,4-5,8-9,12-13,15-17H2,(H,29,32,33)/t23-,24-,25-/m0/s1
InChI Key DQYZQRGRHXEYPT-SDHOMARFSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
Synonyms Click here for help
compound 10 [WO2023283425A1] | PLX4545
Database Links Click here for help
CAS Registry No. 2892065-45-9 (source: PubChem)
GtoPdb PubChem SID 504705393
PubChem CID 166469167
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