AZD0284   Click here for help

GtoPdb Ligand ID: 11711

Synonyms: AZD-0284 | compound 20 [PMID: 34464130]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AZD0284 is an orally bioavailable inverse agonist of retinoic acid receptor-related orphan receptor C2 (NR1F3; RORγt) [1]. It is proposed for anti-inflammatory potential, principally as a treatment for psoriasis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 112.16
Molecular weight 524.08
XLogP 3.2
No. Lipinski's rules broken 0
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Canonical SMILES O=C([C@@H]1N(Cc2c1ccc(c2)S(=O)(=O)C)C(=O)C)Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Isomeric SMILES FC(F)(F)C(O)(C(F)(F)F)c1ccc(cc1)NC(=O)[C@@H]1N(Cc2c1ccc(c2)S(=O)(=O)C)C(=O)C
InChI InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1
1. Narjes F, Llinas A, von Berg S, Jirholt J, Lever S, Pehrson R, Collins M, Malmberg M, Svanberg P, Xue Y et al.. (2021)
AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
Journal of Medicinal Chemistry, Online ahead of print. DOI: 10.1021/acs.jmedchem.1c01197 [PMID:34464130]