BMS-986104 derivative 24   Click here for help

GtoPdb Ligand ID: 11495

Synonyms: compound 24 [PMID: 33492963]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This is a biased agonist of the S1P1 receptor, with immunomodulatory potential [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 55.48
Molecular weight 345.27
XLogP 4.36
No. Lipinski's rules broken 0
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Canonical SMILES COCCCCC[C@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)(N)CO
Isomeric SMILES COCCCCC[C@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)(N)CO
InChI InChI=1S/C22H35NO2/c1-25-12-4-2-3-5-17-6-7-19-14-20(9-8-18(19)13-17)21-10-11-22(23,15-21)16-24/h8-9,14,17,21,24H,2-7,10-13,15-16,23H2,1H3/t17-,21-,22+/m0/s1
1. Gilmore JL, Xiao HY, Dhar TGM, Yang M, Xiao Z, Yang X, Taylor TL, McIntyre KW, Warrack BM, Shi H et al.. (2021)
Bicyclic Ligand-Biased Agonists of S1P1: Exploring Side Chain Modifications to Modulate the PK, PD, and Safety Profiles.
J Med Chem, 64 (3): 1454-1480. [PMID:33492963]