compound 3a [PMID: 18606542]   Click here for help

GtoPdb Ligand ID: 9872

Compound class: Synthetic organic
Comment: Compound 3a is an inverse agonist (as determined by functional GTPγS assay) of the histamine H3 receptor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 32.78
Molecular weight 366.23
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc2c(c1)ccc(c2)OCCCN1CCCCC1)N1CCCC1
Isomeric SMILES O=C(c1ccc2c(c1)ccc(c2)OCCCN1CCCCC1)N1CCCC1
InChI InChI=1S/C23H30N2O2/c26-23(25-14-4-5-15-25)21-8-7-20-18-22(10-9-19(20)17-21)27-16-6-13-24-11-2-1-3-12-24/h7-10,17-18H,1-6,11-16H2
InChI Key KBLLVDUPDMDMON-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BindingDB Ligand 50263054
ChEMBL Ligand CHEMBL476099
GtoPdb PubChem SID 363894166
PubChem CID 11501506
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