Ligand id: 2892

Name: celecoxib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 86.36
Molecular weight 381.08
XLogP 5.42
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Black WC, Brideau C, Chan CC, Charleson S, Cromlish W, Gordon R, Grimm EL, Hughes G, Leger S, Li CS et al.. (2003)
3,4-Diaryl-5-hydroxyfuranones: highly selective inhibitors of cyclooxygenase-2 with aqueous solubility.
Bioorg. Med. Chem. Lett., 13 (6): 1195-8. [PMID:12643942]
2. Kassab SE, Khedr MA, Ali HI, Abdalla MM. (2017)
Discovery of new indomethacin-based analogs with potentially selective cyclooxygenase-2 inhibition and observed diminishing to PGE2 activities.
Eur J Med Chem, 141: 306-321. [PMID:29031075]
3. Sethi KK, Vullo D, Verma SM, Tanç M, Carta F, Supuran CT. (2013)
Carbonic anhydrase inhibitors: synthesis and inhibition of the human carbonic anhydrase isoforms I, II, VII, IX and XII with benzene sulfonamides incorporating 4,5,6,7-tetrabromophthalimide moiety.
Bioorg. Med. Chem., 21 (19): 5973-82. [PMID:23965175]