PF-04191834   Click here for help

GtoPdb Ligand ID: 9054

Synonyms: PF 4191834 | PF-4191834
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PF-4191834 is an orally available, novel, selective non-redox 5-lipoxygenase (ALOX5) inhibitor with potential antiinflammatory and analgesic activity [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 95.44
Molecular weight 393.15
XLogP 3.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cn1nccc1c1ccc(cc1)Sc1cccc(c1)C1(CCOCC1)C(=O)N
Isomeric SMILES Cn1nccc1c1ccc(cc1)Sc1cccc(c1)C1(CCOCC1)C(=O)N
InChI InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)
InChI Key DVNQWYLVSNPCJZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-[4-(2-methylpyrazol-3-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
Synonyms Click here for help
PF 4191834 | PF-4191834
Database Links Click here for help
CAS Registry No. 1029317-21-2
GtoPdb PubChem SID 315661139
PubChem CID 24986635
Search Google for chemical match using the InChIKey DVNQWYLVSNPCJZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DVNQWYLVSNPCJZ
Search UniChem for chemical match using the InChIKey DVNQWYLVSNPCJZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DVNQWYLVSNPCJZ