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)
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
10235 poseltinib
Synonyms Click here for help
Example 228 [WO2011162515A2] | HM71224 | HM‐71224 | LY333764
Database Links Click here for help
CAS Registry No. 1353552-97-2 (source: WHO INN record)
GtoPdb PubChem SID 363894156
PubChem CID 56644522
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UniChem Compound Search for chemical match using the InChIKey LZMJNVRJMFMYQS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LZMJNVRJMFMYQS-UHFFFAOYSA-N