BMS-986104 derivative 12   Click here for help

GtoPdb Ligand ID: 11494

Synonyms: compound 12 [PMID: 33492963]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This is a biased agonist of the S1P1 receptor, with immunomodulatory potential [1]
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 55.48
Molecular weight 331.25
XLogP 3.64
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCOCCC[C@@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)(N)CO
Isomeric SMILES CCOCCC[C@@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)(N)CO
InChI InChI=1S/C21H33NO2/c1-2-24-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-23/h7-8,13,16,20,23H,2-6,9-12,14-15,22H2,1H3/t16-,20+,21-/m1/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
S1P1 receptor Hs Agonist Biased agonist 8.7 pEC50 - 1
pEC50 8.7 (EC50 2.1x10-9 M) [1]