CYM-50308   Click here for help

GtoPdb Ligand ID: 10311

Synonyms: CYM 50308 | CYM50308
Compound class: Synthetic organic
Comment: Potent and selective sphingosine-1-phosphate receptor 4 (S1P4) agonist.
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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 5
Topological polar surface area 71.61
Molecular weight 405.13
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCN=C1SC(=Cc2cc(n(c2C)c2ccc(cc2F)F)C)C(=O)N1C
Isomeric SMILES COCCN=C1S/C(=C\c2cc(n(c2C)c2ccc(cc2F)F)C)/C(=O)N1C
InChI InChI=1S/C20H21F2N3O2S/c1-12-9-14(13(2)25(12)17-6-5-15(21)11-16(17)22)10-18-19(26)24(3)20(28-18)23-7-8-27-4/h5-6,9-11H,7-8H2,1-4H3/b18-10-,23-20?
InChI Key BKQZKTRCUAWRHT-ONBPWHQPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
Synonyms Click here for help
CYM 50308 | CYM50308
Database Links Click here for help
CAS Registry No. 1345858-76-5
GtoPdb PubChem SID 381744992
PubChem CID 49835928
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Tocris
CYM 50308
Cat. No. 4678