AZD5069   Click here for help

GtoPdb Ligand ID: 8948

Synonyms: AZD-5069
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AZD5069 is a novel, selective antagonist of the chemokine receptor, CXCR2. The structure shown here was drawn from that in [6], which specifies stereochemistry. This structure is identical to Example 47 in patent US7838675 [1]. PubChem records the structure with no specified stereochemistry (CID 59558839).
Small-molecule antagonists of CXCR2 are being developed for their potential to treat inflammatory conditions.
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 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 158.56
Molecular weight 476.1
XLogP 1.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC(C(Oc1nc(SCc2cccc(c2F)F)nc(c1)NS(=O)(=O)N1CCC1)C)O
Isomeric SMILES OC[C@@H]([C@H](Oc1nc(SCc2cccc(c2F)F)nc(c1)NS(=O)(=O)N1CCC1)C)O
InChI InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1
InChI Key QZECRCLSIGFCIO-RISCZKNCSA-N