PN6047   Click here for help

GtoPdb Ligand ID: 10675

Compound class: Synthetic organic
Comment: A G protein-biased and selective δ opioid agonist. In cell-based assays, PN6047 fully engages G protein signaling but is a partial agonist in both the arrestin recruitment and internalization assays.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 107.77
Molecular weight 460.19
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)c1cccc(c1)C(=C1CCN(CC1)Cc1scnc1)c1ccc(cc1)C(=O)N(C)C
Isomeric SMILES NC(=O)c1cccc(c1)C(=C1CCN(CC1)Cc1scnc1)c1ccc(cc1)C(=O)N(C)C
InChI InChI=1S/C26H28N4O2S/c1-29(2)26(32)20-8-6-18(7-9-20)24(21-4-3-5-22(14-21)25(27)31)19-10-12-30(13-11-19)16-23-15-28-17-33-23/h3-9,14-15,17H,10-13,16H2,1-2H3,(H2,27,31)
InChI Key ACDBSKNTCSNAAV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[4-(dimethylcarbamoyl)phenyl]-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]benzamide
Database Links Click here for help
GtoPdb PubChem SID 404859122
PubChem CID 121430051
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