Z3517967757

Z3517967757
Identifiers
IUPAC name
  • 4-[1-(1-pyrimidin-2-ylethyl)piperidin-3-yl]phenol
CAS Number
  • none
PubChem CID
Chemical and physical data
FormulaC17H21N3O
Molar mass283.375 g·mol−1
3D model (JSmol)
SMILES
  • CC(C1=NC=CC=N1)N2CCCC(C2)C3=CC=C(C=C3)O
InChI
  • InChI=1S/C17H21N3O/c1-13(17-18-9-3-10-19-17)20-11-2-4-15(12-20)14-5-7-16(21)8-6-14/h3,5-10,13,15,21H,2,4,11-12H2,1H3
  • Key:JDCMEPNJYDYSCB-UHFFFAOYSA-N

Z3517967757 (Z7757) is a piperidine derivative which acts as an agonist at the 5-HT2 family of serotonin receptors, first reported in 2024. It has strongest activity at 5-HT2A and lower affinity at the 5-HT2B and 5-HT2C subtypes. It was developed using in silico modelling to dock a large library of compounds against a 5-HT2A receptor model generated by the artificial intelligence program AlphaFold, and then synthesised and tested in the laboratory to confirm activity. It has two stereogenic centers and four possible isomers, but has only been tested as a racemic mixture.[1][2]

See also

References

  1. ↑ Lyu J, Kapolka N, Gumpper R, Alon A, Wang L, Jain MK, et al. (December 2023). "AlphaFold2 structures template ligand discovery". bioRxiv. doi:10.1101/2023.12.20.572662. PMC 10769324. PMID 38187536.
  2. ↑ Callaway E (18 January 2024). "AlphaFold found thousands of possible psychedelics. Will its predictions help drug discovery?". Nature News. doi:10.1038/d41586-024-00130-8. PMID 38238624.


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