RS-17053   Click here for help

GtoPdb Ligand ID: 495

Synonyms: RS17053
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 46.28
Molecular weight 412.19
XLogP 5.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Clc1ccc2c(c1)c(c[nH]2)CC(NCCOc1ccccc1OCC1CC1)(C)C
Isomeric SMILES Clc1ccc2c(c1)c(c[nH]2)CC(NCCOc1ccccc1OCC1CC1)(C)C
InChI InChI=1S/C24H29ClN2O2/c1-24(2,14-18-15-26-21-10-9-19(25)13-20(18)21)27-11-12-28-22-5-3-4-6-23(22)29-16-17-7-8-17/h3-6,9-10,13,15,17,26-27H,7-8,11-12,14,16H2,1-2H3
InChI Key XLZHXAXXJVKTFM-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
α1A-adrenoceptor Hs Antagonist Antagonist 9.2 – 9.3 pKi - 1-4
pKi 9.2 – 9.3 [1-4]
α1D-adrenoceptor Hs Antagonist Antagonist 7.8 pKi - 4
pKi 7.8 [4]