SLB736   Click here for help

GtoPdb Ligand ID: 12572

Synonyms: SLB 736 | SLB-736
Compound class: Synthetic organic
Comment: SLB736 is a sphingosine 1-phosphate receptor 4 (S1P4) agonist [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 96.06
Molecular weight 327.49
XLogP 3.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCN1C=C(CCC(CO)(CO)[NH3+])N=N1
Isomeric SMILES CCCCCCCCCCN1C=C(CCC([NH3+])(CO)CO)N=N1
InChI InChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-9-12-21-13-16(19-20-21)10-11-17(18,14-22)15-23/h13,22-23H,2-12,14-15,18H2,1H3/p+1
InChI Key LTSWFNFQPMMTIG-UHFFFAOYSA-O
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Molecular structure representations generated using Open Babel