compound 1a [PMID: 18573659]

Ligand id: 8872

Name: compound 1a [PMID: 18573659]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 53.6
Molecular weight 525.06
XLogP 4.47
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
UT receptor Hs Antagonist Antagonist 8.4 pKi - 1
pKi 8.4 (Ki 4x10-9 M) [1]
Description: Ligand binding.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
CYP3A4 Hs Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 1.9x10-6 M) [1]