RS-100329   Click here for help

GtoPdb Ligand ID: 7381

Synonyms: RS 100329 | RS100329
Compound class: Synthetic organic
Comment: RS-100329 is an α1A-adrenoceptor selective antagonist .
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 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 70.57
Molecular weight 426.19
XLogP 4.17
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=c1[nH]cc(c(=O)n1CCCN1CCN(CC1)c1ccccc1OCC(F)(F)F)C
Isomeric SMILES O=c1[nH]cc(c(=O)n1CCCN1CCN(CC1)c1ccccc1OCC(F)(F)F)C
InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
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 9.6 pKi - 1-2
pKi 9.6 [1-2]
α1D-adrenoceptor Hs Antagonist Antagonist 7.6 – 7.9 pKi - 1-2
pKi 7.6 – 7.9 [1-2]