Ligand id: 7686

Name: AZD5672

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 111.83
Molecular weight 639.26
XLogP 4.89
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Cumming JG, Tucker H, Oldfield J, Fielding C, Highton A, Faull A, Wild M, Brown D, Wells S, Shaw J. (2012)
Balancing hERG affinity and absorption in the discovery of AZD5672, an orally active CCR5 antagonist for the treatment of rheumatoid arthritis.
Bioorg. Med. Chem. Lett., 22 (4): 1655-9. [PMID:22266038]
2. Haringman JJ, Smeets TJ, Reinders-Blankert P, Tak PP. (2006)
Chemokine and chemokine receptor expression in paired peripheral blood mononuclear cells and synovial tissue of patients with rheumatoid arthritis, osteoarthritis, and reactive arthritis.
Ann. Rheum. Dis., 65 (3): 294-300. [PMID:16107514]
3. Katschke Jr KJ, Rottman JB, Ruth JH, Qin S, Wu L, LaRosa G, Ponath P, Park CC, Pope RM, Koch AE. (2001)
Differential expression of chemokine receptors on peripheral blood, synovial fluid, and synovial tissue monocytes/macrophages in rheumatoid arthritis.
Arthritis Rheum., 44 (5): 1022-32. [PMID:11352233]
4. Takeuchi T, Kameda H. (2012)
What is the future of CCR5 antagonists in rheumatoid arthritis?.
Arthritis Res. Ther., 14 (2): 114. [PMID:22494450]