compound 70 [PMID: 26161824]   

GtoPdb Ligand ID: 8706

Compound class: Synthetic organic
Comment: Compound 70 is a potent, peripherally acting, selective antagonist of the cannabinoid CB1 receptor, with much reduced adverse CNS effects than rimonabant.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 102.89
Molecular weight 523.12
XLogP 3.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#CCCC#Cc1ccc(cc1)c1c(CO)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCOCC1
Isomeric SMILES N#CCCC#Cc1ccc(cc1)c1c(CO)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCOCC1
InChI InChI=1S/C26H23Cl2N5O3/c27-20-9-10-23(22(28)16-20)33-25(19-7-5-18(6-8-19)4-2-1-3-11-29)21(17-34)24(30-33)26(35)31-32-12-14-36-15-13-32/h5-10,16,34H,1,3,12-15,17H2,(H,31,35)
InChI Key VQXIVPLXEIZJTH-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel