Ro-70-0004   Click here for help

GtoPdb Ligand ID: 497

Synonyms: Ro-700004 | RS-100975
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 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 70.57
Molecular weight 444.18
XLogP 4.33
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Fc1ccc(c(c1)OCC(F)(F)F)N1CCN(CC1)CCCn1c(=O)[nH]cc(c1=O)C
Isomeric SMILES Fc1ccc(c(c1)OCC(F)(F)F)N1CCN(CC1)CCCn1c(=O)[nH]cc(c1=O)C
InChI InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)
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 8.9 pKi - 1
pKi 8.9 [1]
α1D-adrenoceptor Hs Antagonist Antagonist 7.2 pKi - 1
pKi 7.2 [1]
α1B-adrenoceptor Hs Antagonist Antagonist 7.1 pKi - 1
pKi 7.1 [1]