ST-2191   Click here for help

GtoPdb Ligand ID: 12569

Compound class: Synthetic organic
Comment: ST-2191 is an oxy-fingolimod derived selective S1P1 modulator [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 30.93
Molecular weight 361.52
XLogP 3.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCOC1=CC=C(C=C1)CCC23COCCN3CCOC2
Isomeric SMILES CCCCCCCOC1=CC=C(CCC23COCCN2CCOC3)C=C1
InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-15-26-21-9-7-20(8-10-21)11-12-22-18-24-16-13-23(22)14-17-25-19-22/h7-10H,2-6,11-19H2,1H3
InChI Key GLAZGHDKEKTOFM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9a-{2-[4-(heptyloxy)phenyl]ethyl}-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine
Database Links Click here for help
Specialist databases
GPCRdb Ligand ST-2191
Other databases
GtoPdb PubChem SID 479821359
PubChem CID 167993655
Search Google for chemical match using the InChIKey GLAZGHDKEKTOFM-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey GLAZGHDKEKTOFM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GLAZGHDKEKTOFM-UHFFFAOYSA-N