danirixin   Click here for help

GtoPdb Ligand ID: 8500

Synonyms: GSK-1325756B | GSK1325756 | GSK1325756B
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Danirixin (GSK-1325756B) is being developed as a clinically efficacious antagonist of the CXCR2 chemokine receptor [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 115.91
Molecular weight 441.09
XLogP 4.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cccc(c1C)F)Nc1ccc(c(c1O)S(=O)(=O)C1CCCNC1)Cl
Isomeric SMILES O=C(Nc1cccc(c1C)F)Nc1ccc(c(c1O)S(=O)(=O)[C@H]1CCCNC1)Cl
InChI InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
InChI Key NGYNBSHYFOFVLS-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea
International Nonproprietary Names Click here for help
INN number INN
9559 danirixin
Synonyms Click here for help
GSK-1325756B | GSK1325756 | GSK1325756B
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1194
Other databases
CAS Registry No. 954126-98-8
ChEMBL Ligand CHEMBL3039531
GtoPdb PubChem SID 252166708
PubChem CID 24780598
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