compound 58 [PMID: 25037917]

Ligand id: 8520

Name: compound 58 [PMID: 25037917]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 49.33
Molecular weight 404.14
XLogP 5.59
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
8-[4-(3-chlorophenyl)benzoyl]-3-(pyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane
Database Links
PubChem CID 91827366
Search Google for chemical match using the InChIKey FNHAFYQTHUKPIU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FNHAFYQTHUKPIU
Search UniChem for chemical match using the InChIKey FNHAFYQTHUKPIU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FNHAFYQTHUKPIU
Comments
Compound 58 is reported as a selective inhibitor of SLC6A7, the sodium-dependent proline transporter (PROT) [1]. Additional examples of acyl-piperazine based compounds with SAR data are reported in [1].