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]
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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 7
Topological polar surface area 55.48
Molecular weight 331.25
XLogP 3.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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
InChI Key PYZTXDCPUPYILV-TYCQWZJGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R,3S)-1-amino-3-[(6S)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
Synonyms Click here for help
compound 12 [PMID: 33492963]
Database Links Click here for help
GtoPdb PubChem SID 440816862
PubChem CID 118877241
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