AX-024   

GtoPdb Ligand ID: 11253

Synonyms: AX-24 [2] | AX024
Compound class: Synthetic organic
Comment: AX-024 is a novel T cell modulator, that acts by disrupting the protein-protein interaction between CD3ε (a subunit in the T-cell receptor, TCR) and Nck, which causes a conformational change that prevents TCR activation [1-2]. It was developed by Artax Biopharma and seems to be a predecessor of their autoimmune clinical lead AX-158 (structure not disclosed).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 21.7
Molecular weight 339.16
XLogP 4.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)C(=C(CO2)CN1CCCC1)c1ccc(cc1)F
Isomeric SMILES COc1ccc2c(c1)C(=C(CO2)CN1CCCC1)c1ccc(cc1)F
InChI InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3
InChI Key VMMKGVRPILDZML-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Synonyms
AX-24 [2] | AX024
Database Links
CAS Registry No. 1370544-73-2 (source: PubChem)
GtoPdb PubChem SID 434122313
PubChem CID 56949412
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