apafant   Click here for help

GtoPdb Ligand ID: 1860

Synonyms: WEB 2086 BS | WEB-2086
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Apafant (WEB 2086 ) is a selective, water soluble platelet-activating factor (PAF) receptor antagonist. Apafant displays anti-inflammatory, antiangiogenic, and anticancer activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 100.33
Molecular weight 455.12
XLogP 3.76
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Isomeric SMILES O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
InChI InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
6369 apafant
Synonyms Click here for help
WEB 2086 BS | WEB-2086
Database Links Click here for help
Specialist databases
GPCRdb Ligand apafant
Other databases
CAS Registry No. 105219-56-5 (source: Scifinder)
ChEMBL Ligand CHEMBL280164
GtoPdb PubChem SID 135649947
PubChem CID 65889
Search Google for chemical match using the InChIKey JGPJQFOROWSRRS-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey JGPJQFOROWSRRS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JGPJQFOROWSRRS-UHFFFAOYSA-N

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WEB 2086 (links to external site)
Cat. No. 2339