GAT211   Click here for help

GtoPdb Ligand ID: 10272

Compound class: Synthetic organic
Comment: GAT211 is an agonist and positive allosteric modulator (ago-PAM) of cannabinoid receptor 1 (CB1R) and is a racemic mixture of GAT228 (R-enantiomer) and GAT229 (S-enantiomer), each of which contribute different components of GAT211's molecular pharmacology. GAT228 provides the CB1R partial agonist activity, whereas PAM activity resides with GAT229 [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 58.93
Molecular weight 342.14
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES [O-][N+](=O)CC(c1c([nH]c2c1cccc2)c1ccccc1)c1ccccc1
Isomeric SMILES [O-][N+](=O)CC(c1c([nH]c2c1cccc2)c1ccccc1)c1ccccc1
InChI InChI=1S/C22H18N2O2/c25-24(26)15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)23-22(21)17-11-5-2-6-12-17/h1-14,19,23H,15H2
InChI Key OHZDCJJHWPHZJD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2-nitro-1-phenylethyl)-2-phenyl-1H-indole
Database Links Click here for help
GtoPdb PubChem SID 381744953
PubChem CID 4402318
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