compound 5 [PMID: 21838328]   Click here for help

GtoPdb Ligand ID: 8790

Compound class: Synthetic organic
Comment: Compound 5 inhibits the activity of the cytochrome P450 enzyme CYP26A1, with selectivity against the other CYPs tested [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 56.15
Molecular weight 413.21
XLogP 5.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)C(C(n1cncc1)c1ccc(cc1)Nc1ccc2c(c1)cccc2)(C)C
Isomeric SMILES CCOC(=O)C(C(n1cncc1)c1ccc(cc1)Nc1ccc2c(c1)cccc2)(C)C
InChI InChI=1S/C26H27N3O2/c1-4-31-25(30)26(2,3)24(29-16-15-27-18-29)20-10-12-22(13-11-20)28-23-14-9-19-7-5-6-8-21(19)17-23/h5-18,24,28H,4H2,1-3H3
InChI Key GJYCFJGZPVJOKR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL1831083
GtoPdb PubChem SID 252827448
PubChem CID 44547183
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