CYM-5541   

GtoPdb Ligand ID: 9494

Synonyms: CYM5541 | ML249
Compound class: Synthetic organic
Comment: CYM-5541 is a selective sphingosine-1-phosphate 3 receptor (S1P3R) positive allosteric modulator [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 46.34
Molecular weight 316.22
XLogP 4.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N(C1CCCCC1)C1CCCCC1)c1noc(c1)C1CC1
Isomeric SMILES O=C(N(C1CCCCC1)C1CCCCC1)c1noc(c1)C1CC1
InChI InChI=1S/C19H28N2O2/c22-19(17-13-18(23-20-17)14-11-12-14)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h13-16H,1-12H2
InChI Key NDKGACIWVAOUQH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
Synonyms
CYM5541 | ML249
Database Links
CAS Registry No. 945128-26-7 (source: PubChem)
ChEMBL Ligand CHEMBL1970071
GtoPdb PubChem SID 329968434
PubChem CID 17253208
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Tocris
CYM 5541
Cat. No. 4897