BIIB091   

GtoPdb Ligand ID: 11203

Synonyms: BIIB-091 | compound 71 [WO2018191577A1]
Compound class: Synthetic organic
Comment: BIIB091 is claimed in a Biogen patent as a Bruton's tyrosine kinase (BTK) inhibitor [1]. It is being developed as a therapy for multiple sclerosis (MS).
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key JSAQBOQCZJHWMA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
Synonyms
BIIB-091 | compound 71 [WO2018191577A1]
Database Links
BindingDB Ligand 324307
GtoPdb PubChem SID 434122263
PubChem CID 135355847
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