GW842166   Click here for help

GtoPdb Ligand ID: 12753

Synonyms: compound 35 [PMID: 17477516] | GW8-42166 | GW8-42166X | GW842166X
Compound class: Synthetic organic
Comment: GW842166 is a synthetic, selective cannabinoid CB2 receptor agonist [2]. It was developed for potential analgesic action, in particular for the treatment of acute inflammatory pain.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 75.08
Molecular weight 449.25
XLogP 1.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(C=C(C(=C1)NC2=NC(=C(C=N2)C(=O)NCC3CCOCC3)C(F)(F)F)Cl)Cl
Isomeric SMILES ClC1=C(NC2=NC=C(C(=N2)C(F)(F)F)C(=O)NCC3CCOCC3)C=CC(=C1)Cl
InChI InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChI Key TWQYWUXBZHPIIV-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel