BIIB068 | CAS#1798787-27-5

MedKoo Cat#: 462609 | Name: BIIB068

Description:

WARNING: This product is for research use only, not for human or veterinary use.

BIIB068 is a potent, selective, reversible and orally active BTK inhibitor. BIIB068 demonstrated good kinome selectivity with good overall drug-like properties for oral dosing, was well tolerated across preclinical species at pharmacologically relevant doses with good ADME properties, and achieved >90% inhibition of BTK phosphorylation (pBTK) in humans.

Chemical Structure

BIIB068

CAS#1798787-27-5

Theoretical Analysis

MedKoo Cat#: 462609

Name: BIIB068

CAS#: 1798787-27-5

Chemical Formula: C23H29N7O2

Exact Mass: 435.2383

Molecular Weight: 435.53

Elemental Analysis: C, 63.43; H, 6.71; N, 22.51; O, 7.35

Price and Availability

Size	Price	Availability
25mg	USD 450.00	2 Weeks
50mg	USD 650.00	2 Weeks
100mg	USD 950.00	2 Weeks
200mg	USD 1,550.00	2 Weeks
500mg	USD 3,450.00	2 Weeks
1g	USD 4,850.00	2 Weeks
2g	USD 6,950.00	2 Weeks

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Related CAS #

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Synonym

BIIB068; BIIB 068; BIIB-068

IUPAC/Chemical Name

3-isopropoxy-N-(2-methyl-4-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)benzyl)azetidine-1-carboxamide

InChi Key

BMWMKGNVAMXXCH-UHFFFAOYSA-N

InChi Code

InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)

SMILES Code

O=C(NCC1=CC=C(C=C1C)C2=NC(NC3=CN(N=C3)C)=NC=C2)N4CC(C4)OC(C)C

Appearance

Solid powder

Purity

>98% (or refer to the Certificate of Analysis)

Shipping Condition

Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition

Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility

Soluble in DMSO

Shelf Life

>3 years if stored properly

Drug Formulation

This drug may be formulated in DMSO

Stock Solution Storage

0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code

2934.99.9001

More Info

Product Data

Product Data

Instruction

View handling instruction

Biological target:

BIIB068 is a potent, selective, reversible and orally active BTK inhibitor with an IC50 of 1 nM and a Kd of 0.3 nM.

In vitro activity:

To directly evaluate the effects of BIIB068 on BTK-dependent B cell activation in vivo, the antigen-specific antibody response was measured from mice dosed orally with BIIB068 and immunized with a model TI-2 antigen (4-hydroxy-3-nitrophenyl) acetyl (NP) Ficoll. NP-specific IgM antibody titers were compared to vehicle control animals. Substantial reductions of these antibody titers were observed in mice treated BID with 10–50 mg/kg/dose of BIIB068 (Figure 7). Specifically, anti-NP IgM antibody titers were reduced by 93%, 90%, 63%, 22%, and −23% compared to vehicle control treated animals for BID BIIB068 doses of 50, 30, 10, 3, and 1 (mg/kg)/dose, respectively. The calculated ED50 of BIIB068 for IgM antibody titer was 4.4 (mg/kg)/dose. Reference: J Med Chem. 2020 Nov 12;63(21):12526-12541. https://pubmed.ncbi.nlm.nih.gov/32696648/

In vivo activity:

BIIB068 (compound 1) inhibits B cell, neutrophil, and monocyte activation in vitro but not T cell responses (Table 8). In an in vitro assay measuring total phosphorylated BTK (pBTK) in mouse WB, BIIB068 shows IC50 = 0.17 μM. Reference: J Med Chem. 2020 Nov 12;63(21):12526-12541. https://pubmed.ncbi.nlm.nih.gov/32696648/

	Solvent	mg/mL	mM
Solubility
	DMSO	30.6	70.33
	DMSO:PBS (pH 7.2) (1:4)	0.2	0.46
	DMF	30.0	68.88
	Ethanol	10.0	22.96

Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 435.53 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:

1. Ma B, Bohnert T, Otipoby KL, Tien E, Arefayene M, Bai J, Bajrami B, Bame E, Chan TR, Humora M, MacPhee JM, Marcotte D, Mehta D, Metrick CM, Moniz G, Polack E, Poreci U, Prefontaine A, Sheikh S, Schroeder P, Smirnakis K, Zhang L, Zheng F, Hopkins BT. Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J Med Chem. 2020 Nov 12;63(21):12526-12541. doi: 10.1021/acs.jmedchem.0c00702. Epub 2020 Aug 6. PMID: 32696648.

In vitro protocol:

In vivo protocol:

1: Ma B, Bohnert T, Otipoby KL, Tien E, Arefayene M, Bai J, Bajrami B, Bame E, Chan TR, Humora M, MacPhee JM, Marcotte D, Mehta D, Metrick CM, Moniz G, Polack E, Poreci U, Prefontaine A, Sheikh S, Schroeder P, Smirnakis K, Zhang L, Zheng F, Hopkins BT. Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J Med Chem. 2020 Aug 6. doi: 10.1021/acs.jmedchem.0c00702. Epub ahead of print. PMID: 32696648.