compound 5a [PMID: 31287314]   Click here for help

GtoPdb Ligand ID: 10433

Compound class: Synthetic organic
Comment: Compound 5a is a carbonic anhydrase inhibitor [1]. It is the parent molecule of compound 5b [PMID: 31287314], which has a carbon monoxide (CO) releasing molecule (CORM) attached via a linker.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 80.57
Molecular weight 210.05
XLogP 0.4
No. Lipinski's rules broken 0
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Canonical SMILES C#CCNc1ccc(cc1)S(=O)(=O)N
Isomeric SMILES C#CCNc1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C9H10N2O2S/c1-2-7-11-8-3-5-9(6-4-8)14(10,12)13/h1,3-6,11H,7H2,(H2,10,12,13)
1. Berrino E, Milazzo L, Micheli L, Vullo D, Angeli A, Bozdag M, Nocentini A, Menicatti M, Bartolucci G, di Cesare Mannelli L et al.. (2019)
Synthesis and Evaluation of Carbonic Anhydrase Inhibitors with Carbon Monoxide Releasing Properties for the Management of Rheumatoid Arthritis.
J Med Chem, 62 (15): 7233-7249. [PMID:31287314]