Bexotegrast free base | CAS#2376257-44-0 | dual selective inhibitor of αVβ1 / αVβ6

MedKoo Cat#: 556117 | Name: Bexotegrast free base

Description:

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

Bexotegrast, also known as PLN-74809, is a small-molecule, dual selective inhibitor of αVβ1 / αVβ6 for idiopathic pulmonary fibrosis (IPF) and primary sclerosing cholangitis (PSC). These integrins cause upstream activation of TGF-β1 in actively fibrotic tissue. Inhibition of these integrins will block TGF-β1 activation, thereby preventing the growth of fibrotic tissue within the lung and bile ducts.

Chemical Structure

Bexotegrast free base

CAS#2376257-44-0 (free base)

Theoretical Analysis

MedKoo Cat#: 556117

Name: Bexotegrast free base

CAS#: 2376257-44-0 (free base)

Chemical Formula: C27H36N6O3

Exact Mass: 492.2849

Molecular Weight: 492.62

Elemental Analysis: C, 65.83; H, 7.37; N, 17.06; O, 9.74

Price and Availability

Size	Price	Availability
5mg	USD 150.00	Ready to ship
10mg	USD 250.00	Ready to ship
25mg	USD 450.00	Ready to ship
50mg	USD 750.00	Ready to ship
100mg	USD 1,350.00	Ready to Ship
200mg	USD 2,150.00	Ready to Ship

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Related CAS #

2376264-69-4 (R-isomer) 2376257-44-0 (free base) 2775365-40-5 (HCl) 2775365-33-6 (fumarate) 2775365-31-4 (phosphate)

Synonym

PLN-74809; PLN 74809; PLN74809; Bexotegrast; Bexotegrast free base,

IUPAC/Chemical Name

(S)-4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic acid

InChi Key

CWOFQJBATWQSHL-DEOSSOPVSA-N

InChi Code

InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1

SMILES Code

COCCN(CC[C@@H](C(O)=O)NC1=C(C=CC=C2)C2=NC=N1)CCCCC3=NC4=C(CCCN4)C=C3

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

To be determined

Shelf Life

>2 years if stored properly

Drug Formulation

To be determined

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

Certificate of Analysis

View CoA: current batch, Lot#S23S02C15

QC Data

View QC data: current batch, Lot#S23S02C15

Safety Data Sheet (SDS)

View Safety Data Sheet (SDS)

Instruction

View handling instruction

Biological target:

Bexotegrast is a potent inhibitor of ανβ6 integrin.

In vitro activity:

The potency and selectivity of small-molecule αv integrin inhibitors were profiled using human integrin ligand-binding assays (Table 1). PLN-74809 inhibited αvβ6- and αvβ1-induced TGF-β activation with IC50 values of 29.8 nM and 19.2 nM, respectively. Reference: Respir Res. 2021 Oct 19;22(1):265. https://pubmed.ncbi.nlm.nih.gov/34666752/

In vivo activity:

Due to a scarcity of explanted tissue from patients with IPF, the bleomycin mouse model of pulmonary fibrosis was utilized as a supplemental source of fibrotic lung tissue for PCLS experiments. Following 3 days of treatment, dual αvβ6/αvβ1 inhibitor PLN-74809 dose-dependently reduced Col1a1 mRNA expression in PCLSs prepared from fibrotic mouse lungs by up to 71%, with a significant reduction observed at concentrations as low as 16 nM (Additional file 1: Fig. S2; P < 0.05). Reference: Respir Res. 2021 Oct 19;22(1):265. https://pubmed.ncbi.nlm.nih.gov/34666752/

	Solvent	mg/mL	mM
Solubility
	DMSO	250.0	507.49

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 492.62 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:

Decaris ML, Schaub JR, Chen C, Cha J, Lee GG, Rexhepaj M, Ho SS, Rao V, Marlow MM, Kotak P, Budi EH, Hooi L, Wu J, Fridlib M, Martin SP, Huang S, Chen M, Muñoz M, Hom TF, Wolters PJ, Desai TJ, Rock F, Leftheris K, Morgans DJ, Lepist EI, Andre P, Lefebvre EA, Turner SM. Dual inhibition of αvβ6 and αvβ1 reduces fibrogenesis in lung tissue explants from patients with IPF. Respir Res. 2021 Oct 19;22(1):265. doi: 10.1186/s12931-021-01863-0. PMID: 34666752; PMCID: PMC8524858.

In vitro protocol:

In vivo protocol:

1: Decaris ML, Schaub JR, Chen C, Cha J, Lee GG, Rexhepaj M, Ho SS, Rao V, Marlow MM, Kotak P, Budi EH, Hooi L, Wu J, Fridlib M, Martin SP, Huang S, Chen M, Muñoz M, Hom TF, Wolters PJ, Desai TJ, Rock F, Leftheris K, Morgans DJ, Lepist EI, Andre P, Lefebvre EA, Turner SM. Dual inhibition of αvβ6 and αvβ1 reduces fibrogenesis in lung tissue explants from patients with IPF. Respir Res. 2021 Oct 19;22(1):265. doi: 10.1186/s12931-021-01863-0. PMID: 34666752; PMCID: PMC8524858.