tecalcet   Click here for help

GtoPdb Ligand ID: 718

Synonyms: NPS R-568 | NPS R568 | R 568
PDB Ligand
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 1
Rotatable bonds 7
Topological polar surface area 21.26
Molecular weight 303.14
XLogP 4.82
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1cccc(c1)C(NCCCc1ccccc1Cl)C
Isomeric SMILES COc1cccc(c1)[C@H](NCCCc1ccccc1Cl)C
InChI InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CaS receptor Hs Allosteric modulator Positive 6.2 – 6.6 pKB - 1-2
pKB 6.2 – 6.6 [1-2]
Description: Ca2+i release
CaS receptor Hs Allosteric modulator Positive 6.5 pKd - 3
pKd 6.5 [3]