compound 4d [PMID: 20655626]

Ligand id: 8852

Name: compound 4d [PMID: 20655626]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 26.3
Molecular weight 344.04
XLogP 5.24
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(2-bromophenyl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
Database Links
ChEMBL Ligand CHEMBL1253946
PubChem CID 46945265
Search Google for chemical match using the InChIKey GKGZPFKBDIIBHB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GKGZPFKBDIIBHB
Search UniChem for chemical match using the InChIKey GKGZPFKBDIIBHB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GKGZPFKBDIIBHB
Comments
Compound 4d is one of a series of compounds designed to identify inhibitors of CYP24A1, an enzyme which metabolises 1,25-dihydroxyvitamin D3 (calcitriol), but in fact exhibits preferential inhibition of the sterol 27-hydroxylase enzyme, CYP27A1 [1].