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
SMILES / InChI / InChIKey
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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)
InChI Key YJQZNWPYLCNRLP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea
Synonyms Click here for help
4-fluorophenylureido-benzenesulfonamide | compound 7 [PMID: 21361354] | SLC0111
Database Links Click here for help
BindingDB Ligand 50334354
CAS Registry No. 178606-66-1 (source: PubChem)
ChEMBL Ligand CHEMBL1615281
GtoPdb PubChem SID 381118859
PubChem CID 310360
RCSB PDB Ligand WWZ
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Tocris
U 104
Cat. No. 4540