poseltinib   Click here for help

GtoPdb Ligand ID: 9862

Synonyms: Example 228 [WO2011162515A2] | HM71224 | HM‐71224 | LY333764
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Poseltinib (HM71224) is an inhibitor of Bruton's tyrosine kinase (BTK). Having shown anti-inflammatory activity in rodent models of rheumatoid arthritis (RA) and SLE [1-3], it was advanced to clinical trial as a potential RA therapy. The chemical structure is claimed in Hanmi patent WO2011162515A2 [1] (Example 228).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 95.76
Molecular weight 470.21
XLogP 3.26
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(cc2)N2CCN(CC2)C)nc2c1occ2
Isomeric SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(cc2)N2CCN(CC2)C)nc2c1occ2
InChI InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)