Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)-
- Product Name
- Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)-
- CAS No.
- 2376257-44-0
- Chemical Name
- Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)-
- Synonyms
- PLN74809;KR-39038;Bexotegrast;Bexotegrast(PLN-74809);Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino);(S)-4-[(2-Methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic Acid;Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)-
- CBNumber
- CB18118883
- Molecular Formula
- C27H36N6O3
- Formula Weight
- 492.61
- MOL File
- 2376257-44-0.mol
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)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H315Causes skin irritation
H319Causes serious eye irritation
- Precautionary statements
-
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P270Do not eat, drink or smoke when using this product.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313IF SKIN irritation occurs: Get medical advice/attention.
P337+P313IF eye irritation persists: Get medical advice/attention.
P501Dispose of contents/container to..…
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
Bexotegrast (PLN-74809; orally; 100, 250, and 500 mg/kg twice daily; from Day 7 to Day 21) shows a dose-dependent, significant reduction in interstitial fibrillar collagen deposition in Bleomycin-challenged mice. Bexotegrast dose-dependently blocks Smad3 phosphorylation[2].
| Animal Model: | C57BL/6 mice[2] |
| Dosage: | 100, 250, and 500 mg/kg |
| Administration: | Orally; twice daily; from Day 7 to Day 21 |
| Result: | Showed a dose-dependent, significant reduction in interstitial fibrillar collagen deposition in Bleomycin (3 units/kg)-challenged mice. Dose-dependently blocked Smad3 phosphorylation. |
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
Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)- Preparation Products And Raw materials
Raw materials
Preparation Products
Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)- Suppliers
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