SLC-0111   Click here for help

GtoPdb Ligand ID: 10149

Synonyms: 4-fluorophenylureido-benzenesulfonamide | compound 7 [PMID: 21361354] | SLC0111
PDB Ligand
Compound class: Synthetic organic
Comment: SLC-0111 is a carbonic anhydrase (CA) IX/XII inhibitor that is being investigated for anti-neoplastic potential [1,4]. SLC-0111 is selective for the transmembrane CA isoforms IX and XII, compared to the cytosolic CA I and II isoforms. CA IX and XII are expressed predominantly in the hypoxic tumour microenvironment. Their inhibition promotes a significant antitumour/antimetastatic effect and reduces cancer stem cell numbers. The crystal structure of SLC-0111 bound to CA II has been resolved (see PDB ID 3N4B) [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 109.67
Molecular weight 309.06
XLogP 1.1
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1ccc(cc1)F)Nc1ccc(cc1)S(=O)(=O)N
Isomeric SMILES O=C(Nc1ccc(cc1)F)Nc1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
carbonic anhydrase 12 Primary target of this compound Hs Inhibitor Inhibition 8.4 pKi - 2
pKi 8.4 (Ki 4.5x10-9 M) [2]
carbonic anhydrase 9 Primary target of this compound Hs Inhibitor Inhibition 7.3 pKi - 2
pKi 7.3 (Ki 4.5x10-8 M) [2]
carbonic anhydrase 1 Hs Inhibitor Inhibition 5.3 pKi - 2
pKi 5.3 (Ki 5.08x10-6 M) [2]