compound 71 [WO2018191577A1]   Click here for help

GtoPdb Ligand ID: 11203

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 71 is claimed in a Biogen patent as a Bruton's tyrosine kinase (BTK) inhibitor [2]. This chemical structure, but with one specified stereo bond was disclosed as Biogen's clinical lead BIIB091 in 2021 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 127.91
Molecular weight 542.29
XLogP 2.6
No. Lipinski's rules broken 0
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Canonical SMILES Cn1ncc(c1)Nc1nccc(n1)c1ccc2c(c1)CN(CCC2NC(=O)c1nnn(c1)C(C)(C)C)C1COC1
Isomeric SMILES Cn1ncc(c1)Nc1nccc(n1)c1ccc2c(c1)CN(CCC2NC(=O)c1nnn(c1)C(C)(C)C)C1COC1
InChI InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)
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Compound class Synthetic organic
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Database Links Click here for help
BindingDB Ligand 324307
GtoPdb PubChem SID 434122263
PubChem CID 135355847
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