inhibitor A [PMID: 12482429]

Ligand id: 8847

Name: inhibitor A [PMID: 12482429]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 21
Topological polar surface area 116.67
Molecular weight 519.29
XLogP 8.99
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(3S,4R)-1,1-difluoro-3-(hexadecanoylamino)-4-hydroxy-4-phenylbutyl]phosphonic acid
Database Links
ChEMBL Ligand CHEMBL310981
PubChem CID 44315263
Search Google for chemical match using the InChIKey KQPGDBVGEXAZAW-UKILVPOCSA-N
Search Google for chemicals with the same backbone KQPGDBVGEXAZAW
Search UniChem for chemical match using the InChIKey KQPGDBVGEXAZAW-UKILVPOCSA-N
Search UniChem for chemicals with the same backbone KQPGDBVGEXAZAW
Comments
This compound is an analogue of N-palmitoylsphingosine-1-phosphate and it inhibits neutral sphingomyelinase in vitro [1].