Details of the Drug

General Information of Drug (ID: DMW49ZF)

Drug Name
BIIB091
Synonyms
BIIB091; BIIB-091; 2247614-80-6; 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide; MJ0LWX26KB; CHEMBL5083772; SCHEMBL20532949; GTPL11791; BDBM324284; EX-A7962; US10189829, Compound 27; NSC839699; AKOS040757477; AT39830; NSC-839699; compound 51 [PMID: 34734694]; MS-29987; CS-0311353; (R)-1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(oxetan-3-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide; 1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE, 1-(1,1-DIMETHYLETHYL)-N-((5R)-2,3,4,5-TETRAHYDRO-8-(2-((1-METHYL-1H-PYRAZOL-4-YL)AMINO)-4-PYRIMIDINYL)-2-(3-OXETANYL)-1H-2-BENZAZEPIN-5-YL)-; YDA
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Phase 1 [1]
Drug Type
Small molecule
Structure
3D MOL 2D MOL
Chemical Identifiers
Formula
C28H34N10O2
Canonical SMILES
CC(C)(C)N1C=C(N=N1)C(=O)NC2CCN(CC3=C2C=CC(=C3)C4=NC(=NC=C4)NC5=CN(N=C5)C)C6COC6
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)/t24-/m1/s1
InChIKey
JSAQBOQCZJHWMA-XMMPIXPASA-N
Cross-matching ID
PubChem CID
135355941
ChEBI ID
CHEMBL5083772
TTD ID
D7GTX4
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Multiple sclerosis
ICD Disease Classification 8A40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase BTK (ATK) DTT BTK 3.54E-01 0.24 0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03943056) A Phase 1, Randomized, Blinded, Placebo-Controlled, Single- and Multiple-Ascending Dose, Safety, Tolerability, Pharmacokinetic, and Pharmacodynamic Study of BIIB091, a Bruton's Tyrosine Kinase (BTK) Inhibitor, in Healthy Adult Participants. U.S.National Institutes of Health.
2 Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis. J Med Chem. 2022 Jan 27;65(2):1206-1224.