AZD8542   Click here for help

GtoPdb Ligand ID: 7716

Synonyms: AZD 8542 | AZD-8542
Compound class: Synthetic organic
Comment: AZD8542 was developed as an antagonist of Smoothened (SMO), with potential as an oncology therapeutic [2]. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
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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 7
Topological polar surface area 69.04
Molecular weight 412.19
XLogP 4.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cn1cnc(c1)c1cc(NC(=O)c2ccc(cc2)OCc2ccccn2)c(cc1C)C
Isomeric SMILES Cn1cnc(c1)c1cc(NC(=O)c2ccc(cc2)OCc2ccccn2)c(cc1C)C
InChI InChI=1S/C25H24N4O2/c1-17-12-18(2)23(13-22(17)24-14-29(3)16-27-24)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14,16H,15H2,1-3H3,(H,28,30)
InChI Key SMQVBAGSZVHCJP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2,4-dimethyl-5-(1-methylimidazol-4-yl)phenyl]-4-(pyridin-2-ylmethoxy)benzamide
Synonyms Click here for help
AZD 8542 | AZD-8542
Database Links Click here for help
GtoPdb PubChem SID 223366049
PubChem CID 53344810
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