Bexotegrast free base
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MedKoo CAT#: 556117

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

Description: 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

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Bexotegrast free base
CAS# 2376257-44-0 (free base)
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 556117
Name: Bexotegrast free base
CAS#: 2376257-44-0 (free base)
Chemical Formula: C27H36N6O3
Exact Mass: 492.28
Molecular Weight: 492.624
Elemental Analysis: C, 65.83; H, 7.37; N, 17.06; O, 9.74

Price and Availability

Size Price Availability Quantity
1mg USD 150 Ready to ship
5mg USD 550 Ready to ship
10mg USD 950 Ready to ship
25mg USD 1650 Ready to ship
50mg USD 2950 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:

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/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 250.0 507.49

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.

Recalculate based on batch purity %
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: 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 vivo 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.

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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.