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]
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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
TTD ID: D7GTX4

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.