alitretinoin

Ligand id: 2645

Name: alitretinoin

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 37.3
Molecular weight 300.21
XLogP 6.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Natural/Endogenous Targets
Target
Retinoid X receptor-α
Retinoid X receptor-β
Retinoid X receptor-γ
Selectivity at human nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Retinoic acid receptor-α Agonist Agonist 9.5 pKd - 3,9
pKd 9.5 [3,9]
Retinoic acid receptor-γ Agonist Agonist 9.0 pKd - 5,9
pKd 9.0 [5,9]
Retinoic acid receptor-β Agonist Agonist 9.7 pKi - 5,9
pKi 9.7 [5,9]
Retinoid X receptor-α Agonist Agonist 7.1 – 8.2 pIC50 - 1-2,6-9
pIC50 7.1 – 8.2 [1-2,6-9]
Retinoid X receptor-γ Agonist Agonist 7.0 – 8.0 pIC50 - 1-2,6-9
pIC50 7.0 – 8.0 [1-2,6-9]
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
vitamin K epoxide reductase complex subunit 1 Inhibitor Inhibition - - - 4,11
[4,11]
Selectivity at unknown species nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Retinoid X receptor-β Agonist Agonist 6.9 – 8.2 pIC50 - 1-2,6-9
pIC50 6.9 – 8.2 [1-2,6-9]
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference
Ligand mentioned in the following text fields