Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)-

Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)- Property

Boiling point:

769.7±60.0 °C(Predicted)

Density 

1.27±0.1 g/cm3(Predicted)

storage temp. 

Store at -20°C

pka

3.08±0.10(Predicted)

form 

Solid

color 

White to off-white

InChIKey

CWOFQJBATWQSHL-DEOSSOPVSA-N

SMILES

C(O)(=O)[C@@H](NC1=C2C(=NC=N1)C=CC=C2)CCN(CCOC)CCCCC1C=CC2=C(N=1)NCCC2

Hazard and Precautionary Statements (GHS)

Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)- Chemical Properties,Usage,Production

Uses

Bexotegrast (PLN-74809) is an orally active, potent dual αvβ6/αvβ1 integrin inhibitor with Kd of 5.7 nM and 3.4 nM, respectively. Bexotegrast inhibits αvβ6- and αvβ1-induced TGF-β activation with IC50 values of 29.8 nM and 19.2 nM, respectively. Bexotegrast has antifibrogenic effects and block multiple avenues of TGF-β activation in the fibrotic lung[1][2].

in vivo

IC 50

αvβ6: 5.7 nM (Kd); αvβ1: 3.4 nM (Kd)

References

[1] Anindya Roy, et al. De novo design of highly selective miniprotein inhibitors of integrins αvβ6 and αvβ8. Nat Commun. 2023 Sep 13;14(1):5660. DOI:10.1038/s41467-023-41272-z
[2] Martin L Decaris, et al. 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