compound 1 [PMID: 16821802]   Click here for help

GtoPdb Ligand ID: 8873

Synonyms: imidazole-dioxolane 1
Compound class: Synthetic organic
Comment: Compound 1 is reported as a novel inhibitor of spleen-derived heme oxygenase (haem oxygenase 1, HMOX1; human and rat) [1]. The compound may be used experimentally as the hydrochloride salt (PubChem CID 11624320).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 36.28
Molecular weight 306.11
XLogP 3.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1COC(O1)(CCc1ccc(cc1)Cl)Cn1cncc1
Isomeric SMILES C[C@@H]1CO[C@@](O1)(CCc1ccc(cc1)Cl)Cn1cncc1
InChI InChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16-/m1/s1
InChI Key PUVVRSXPYYFNAP-CZUORRHYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
Synonyms Click here for help
imidazole-dioxolane 1
Database Links Click here for help
ChEMBL Ligand CHEMBL463223
GtoPdb PubChem SID 252827530
PubChem CID 11624321
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