apratastat

Ligand id: 6482

Name: apratastat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 149.85
Molecular weight 414.09
XLogP 0.97
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Konttinen YT, Ainola M, Valleala H, Ma J, Ida H, Mandelin J, Kinne RW, Santavirta S, Sorsa T, López-Otín C et al.. (1999)
Analysis of 16 different matrix metalloproteinases (MMP-1 to MMP-20) in the synovial membrane: different profiles in trauma and rheumatoid arthritis.
Ann. Rheum. Dis., 58 (11): 691-7. [PMID:10531073]
2. Levin JI, Chen JM, Laakso LM, Du M, Schmid J, Xu W, Cummons T, Xu J, Jin G, Barone D et al.. (2006)
Acetylenic TACE inhibitors. Part 3: Thiomorpholine sulfonamide hydroxamates.
Bioorg. Med. Chem. Lett., 16 (6): 1605-9. [PMID:16426848]
3. Thabet MM, Huizinga TW. (2006)
Drug evaluation: apratastat, a novel TACE/MMP inhibitor for rheumatoid arthritis.
Curr Opin Investig Drugs, 7 (11): 1014-9. [PMID:17117591]
4. Yoshihara Y, Nakamura H, Obata K, Yamada H, Hayakawa T, Fujikawa K, Okada Y. (2000)
Matrix metalloproteinases and tissue inhibitors of metalloproteinases in synovial fluids from patients with rheumatoid arthritis or osteoarthritis.
Ann. Rheum. Dis., 59 (6): 455-61. [PMID:10834863]