compound 4d [PMID: 20655626]   Click here for help

GtoPdb Ligand ID: 8852

Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 26.3
Molecular weight 344.04
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)CCC(C2=O)Cc1ccccc1Br
Isomeric SMILES COc1ccc2c(c1)CCC(C2=O)Cc1ccccc1Br
InChI InChI=1S/C18H17BrO2/c1-21-15-8-9-16-12(11-15)6-7-14(18(16)20)10-13-4-2-3-5-17(13)19/h2-5,8-9,11,14H,6-7,10H2,1H3
InChI Key GKGZPFKBDIIBHB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2-bromophenyl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1253946
GtoPdb PubChem SID 252827509
PubChem CID 46945265
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