PROTAC T3

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Ligands
PROTAC T3

GtoPdb Ligand ID: 13175

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

Physico-chemical Properties

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

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

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

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/)