PF-543

Ligand id: 6623

Name: PF-543

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 75.22
Molecular weight 465.2
XLogP 4.63
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(2R)-1-[(4-{3-[(benzenesulfonyl)methyl]-5-methylphenoxymethyl}phenyl)methyl]pyrrolidin-2-yl]methanol
Synonyms
compound 22a [PMID: 22397330] | PF 543 | sphingosine kinase 1 Inhibitor II
Comments
PF-543 is a selective inhibitor of sphingosine kinase-1 [2]. It is >100-fold selective for SphK1 over the SphK2 isoform.
Database Links
CAS Registry No. 1415562-82-1 (source: Scifinder)
ChEMBL Ligand CHEMBL3134157
GtoPdb PubChem SID 178103236
PubChem CID 66577038
RCSB PDB Ligand GYR
Search Google for chemical match using the InChIKey NPUXORBZRBIOMQ-RUZDIDTESA-N
Search Google for chemicals with the same backbone NPUXORBZRBIOMQ
Search UniChem for chemical match using the InChIKey NPUXORBZRBIOMQ-RUZDIDTESA-N
Search UniChem for chemicals with the same backbone NPUXORBZRBIOMQ
SynPHARM 78563 (in complex with sphingosine kinase 1)