CYM-5478   Click here for help

GtoPdb Ligand ID: 13459

Synonyms: CYM5478
Compound class: Synthetic organic
Comment: CYM-5478 is a sphingosine-1-phosphate receptor 2 (S1P2) agonist [3,5]. It has been used experimentally to demonstrate the protective effect of S1P2 activation against cisplatin-induced neurotoxicity [1-2,4].
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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 6
Topological polar surface area 40.62
Molecular weight 388.38
XLogP 2.85
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC(=C(C)N1CC2=CC=CC=C2)C(=O)CN3C=C(C=CC3=O)C(F)(F)F
Isomeric SMILES CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C(F)(F)F
InChI InChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3
InChI Key RGSGTUIDJXHTTO-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
Synonyms Click here for help
CYM5478
Database Links Click here for help
BindingDB Ligand 41698
ChEMBL Ligand CHEMBL1359777
GtoPdb PubChem SID 500839869
PubChem CID 7802604
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MedChemExpress
CYM-5478 (links to external site)
Cat. No. HY-111253