compound A [PMID: 28324017]   Click here for help

GtoPdb Ligand ID: 11261

Compound class: Synthetic organic
Comment: Compound A is a small molecule agonist of BB3 receptor [1]. It was found to promote weight loss in a rat model of diet-induced obesity.
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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 6
Topological polar surface area 58.64
Molecular weight 428.21
XLogP 5.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C(c1c2cccc1)C(=O)NC(C)(C)C
Isomeric SMILES COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C(c1c2cccc1)C(=O)NC(C)(C)C
InChI InChI=1S/C27H28N2O3/c1-27(2,3)28-25(30)24-22-13-9-8-12-20(22)21-15-14-19(32-4)16-23(21)26(31)29(24)17-18-10-6-5-7-11-18/h5-16,24H,17H2,1-4H3,(H,28,30)
InChI Key KERMKRMLWZLZAK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 434321696
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