compound 16 [PMID: 19097778]

Ligand id: 8837

Name: compound 16 [PMID: 19097778]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 156.91
Molecular weight 406.13
XLogP 0.68
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
Database Links
ChEMBL Ligand CHEMBL482331
PubChem CID 25195323
Search Google for chemical match using the InChIKey ONBQEOIKXPHGMB-VBSBHUPXSA-N
Search Google for chemicals with the same backbone ONBQEOIKXPHGMB
Search UniChem for chemical match using the InChIKey ONBQEOIKXPHGMB-VBSBHUPXSA-N
Search UniChem for chemicals with the same backbone ONBQEOIKXPHGMB
Comments
Compound 16 is the highest potency inhibitor of the human concentrative nucleoside transporter 3 (CNT3; SLC28A3) reported in [1].