bufexamac   Click here for help

GtoPdb Ligand ID: 7498

Synonyms: CP-1044-J3 | Paraderm® | Parfenac®
Approved drug PDB Ligand
bufexamac is an approved drug
Compound class: Synthetic organic
Comment: In addition to inhibition of COX enzymes, this drug has been discovered to inhibit class IIb HDACs (ie HDACs 6 and 10) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 58.56
Molecular weight 223.12
XLogP 2.07
No. Lipinski's rules broken 0
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Canonical SMILES CCCCOc1ccc(cc1)CC(=O)NO
Isomeric SMILES CCCCOc1ccc(cc1)CC(=O)NO
InChI InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
1. Bantscheff M, Hopf C, Savitski MM, Dittmann A, Grandi P, Michon AM, Schlegl J, Abraham Y, Becher I, Bergamini G et al.. (2011)
Chemoproteomics profiling of HDAC inhibitors reveals selective targeting of HDAC complexes.
Nat Biotechnol, 29 (3): 255-65. [PMID:21258344]
2. Trommer H, Plätzer M, Raith K, Wohlrab W, Podhaisky HP, Neubert RH. (2003)
Examinations of the antioxidative properties of the topically administered drug bufexamac reveal new insights into its mechanism of action.
J Pharm Pharmacol, 55 (10): 1379-88. [PMID:14607020]