PROTAC T3   Click here for help

GtoPdb Ligand ID: 13175

Compound class: Synthetic organic
Comment: T3 is a PROTAC degrader that simultaneously targets alpha-synuclein (α-Syn) and tau proteins [1]. It was developed for potential to reduce pathological α-Syn and tau aggregations for application as a neurodegenerative disease therapy. The target protein warhead binds both α-Syn and tau, and the cereblon E3 ubiquitin ligase is engaged by a pomalidomide moiety.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 199.26
Molecular weight 729.8
XLogP -0.83
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC=C2C(=C1)SC(=N2)C3=CC=C(C=C3)NCCOCCOCCOCCNC(=O)COC4=C5C(=CC=C4)C(=O)N(C6CCC(=O)NC6=O)C5=O
Isomeric SMILES CC=1C=CC2=C(C1)SC(=N2)C=3C=CC(=CC3)NCCOCCOCCOCCNC(COC4=C5C(N(C(C5=CC=C4)=O)C6CCC(NC6=O)=O)=O)=O
InChI InChI=1S/C37H39N5O9S/c1-23-5-10-27-30(21-23)52-35(40-27)24-6-8-25(9-7-24)38-13-15-48-17-19-50-20-18-49-16-14-39-32(44)22-51-29-4-2-3-26-33(29)37(47)42(36(26)46)28-11-12-31(43)41-34(28)45/h2-10,21,28,38H,11-20,22H2,1H3,(H,39,44)(H,41,43,45)
InChI Key PWVHWGSXBYTNNZ-UHFFFAOYSA-N
References
1. Zhu W, Zhang W, Chen J, Tong Y, Xu F, Pang J. (2024)
Discovery of Effective Dual PROTAC Degraders for Neurodegenerative Disease-Associated Aggregates.
J Med Chem, 67 (5): 3448-3466. [PMID:38356330]