JNJ-26070109   

GtoPdb Ligand ID: 6665

Synonyms: JNJ26070109
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.43
Molecular weight 546.02
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Brc1ccc(c(c1)NS(=O)(=O)c1cccc2c1nccn2)C(=O)NC(c1ccc(cc1F)F)C
Isomeric SMILES Brc1ccc(c(c1)NS(=O)(=O)c1cccc2c1nccn2)C(=O)N[C@@H](c1ccc(cc1F)F)C
InChI InChI=1S/C23H17BrF2N4O3S/c1-13(16-8-6-15(25)12-18(16)26)29-23(31)17-7-5-14(24)11-20(17)30-34(32,33)21-4-2-3-19-22(21)28-10-9-27-19/h2-13,30H,1H3,(H,29,31)/t13-/m1/s1
InChI Key TZKCPFFVWLRNRZ-CYBMUJFWSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CCK2 receptor Hs Antagonist Antagonist 8.5 pIC50 - 1
pIC50 8.5 [1]