SPM-354

Ligand id: 9493

Name: SPM-354

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 148.12
Molecular weight 513.08
XLogP 4.33
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(2S)-2-amino-2-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
Database Links
PubChem CID 49869062
Search Google for chemical match using the InChIKey WDHXDLFPOPVGGO-IBGZPJMESA-N
Search Google for chemicals with the same backbone WDHXDLFPOPVGGO
Search UniChem for chemical match using the InChIKey WDHXDLFPOPVGGO-IBGZPJMESA-N
Search UniChem for chemicals with the same backbone WDHXDLFPOPVGGO
Comments
SPM-354 is a novel bitopic sphingosine 1-phosphate 3 receptor (SIP3R) antagonist [1]. SPM-354 competes for binding in both the orthosteric and allosteric sites, as defined by the natural ligand and the selective allosteric S1P3 positive allosteric modulator CYM-5541, respectively. SPM-354 is reference example 47 in WO2011004604.