S-4048

Ligand id: 8845

Name: S-4048

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 144
Molecular weight 603.18
XLogP 6.69
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
Synonyms
S 4048
Database Links
CAS Registry No. 173534-37-7 (source: PubChem)
ChEMBL Ligand CHEMBL236247
PubChem CID 9873573
Search Google for chemical match using the InChIKey MYXPHMOLFCUDIL-MLFVSVOESA-N
Search Google for chemicals with the same backbone MYXPHMOLFCUDIL
Search UniChem for chemical match using the InChIKey MYXPHMOLFCUDIL-MLFVSVOESA-N
Search UniChem for chemicals with the same backbone MYXPHMOLFCUDIL
Comments
S-4048 is a chlorogenic acid (PubChem CID 1794427) derivative which acts as a very potent inhibitor of glucose-6-phosphate translocase (G6P T1; SLC37A4). SLC37A4 acts as a gatekeeper to transport glucose 6-phosphate into the endoplasmic reticulum and therefore plays an important role in the regulation of blood glucose levels.