sulfasalazine   Click here for help

GtoPdb Ligand ID: 4840

Synonyms: Azulfidine® | Salazopyridin® | Salazopyrin® | SAS-500
Approved drug PDB Ligand
sulfasalazine is an approved drug (FDA (1950))
Compound class: Synthetic organic
Comment: Sulfasalazine is sulfa drug derivative of mesalazine, classified as a disease-modifying antirheumatic drug (DMARD).
Sulfasalazine is on the World Health Organisation's List of Essential Medicines. Click here to access the pdf version of the WHO's 21st Essential Medicines list (2019).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 149.69
Molecular weight 398.07
XLogP 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O
Isomeric SMILES OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O
InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
InChI Key NCEXYHBECQHGNR-UHFFFAOYSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel