QC-01-175

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Ligands
QC-01-175

GtoPdb Ligand ID: 10544

Comment: QC-01-175 is a functional degrader of pathogenic tau protein [1]. It is a bifunctional molecule that simultaneously engages tau and cereblon (CRBN; a component of the E3 ubiquitin ligase complex) to trigger tau ubiquitination and proteasomal degradation. Such molecules can be described as PROTACs (proteolysis targeting chimeras). Cereblon engagement is mediated by the probe's pomalidomide module, and tau recruitment is achieved by a variant of the tau PET tracer T807 (flortaucipir (18F)). QC-01-175 retains the tau ligand-binding capacity of the parent T807, but with reduced off-target MAO inhibition liability.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	12
Hydrogen bond donors	4
Rotatable bonds	15
Topological polar surface area	171.82
Molecular weight	626.25
XLogP	0.98
No. Lipinski's rules broken	2

SMILES / InChI / InChIKey

Canonical SMILES	O=C(CCc1ccc2c(c1)[nH]c1c2cncc1)NCCOCCOCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
Isomeric SMILES	O=C(CCc1ccc2c(c1)[nH]c1c2cncc1)NCCOCCOCCNc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O
InChI	InChI=1S/C33H34N6O7/c40-28(8-5-20-4-6-21-23-19-34-11-10-24(23)37-26(21)18-20)36-13-15-46-17-16-45-14-12-35-25-3-1-2-22-30(25)33(44)39(32(22)43)27-7-9-29(41)38-31(27)42/h1-4,6,10-11,18-19,27,35,37H,5,7-9,12-17H2,(H,36,40)(H,38,41,42)
InChI Key	NWTCZTAQSRLSCP-UHFFFAOYSA-N