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bexotegrast , CAS No.2376257-44-0, Antagonist of integrin; alpha V subunit

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bexotegrast , CAS No.2376257-44-0, Antagonist of integrin; alpha V subunit

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 2376257-44-0
Molecular Weight: 492.61
PubChem CID: 135390719

In stock

Item Number

B608031

Grouped product items
SKU	Size	Availability	Price
B608031-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$615.90
B608031-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$284.90
B608031-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,844.90
B608031-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$895.90

View related series

Small molecule inhibitors (10)

Basic Description

Synonyms	HY-137561 \| 2376257-44-0 \| (S)-4-[(2-Methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(quinazolin-4-yl)amino]butanoic acid \| BDBM50594476 \| GLXC-26826 \| Bexotegrast \| PLN74809 \| PLN-74809 \| Butanoic acid, 4-[(2-methoxyethyl)[4-(5,
Specifications & Purity	Moligand™, ≥98%
Storage Temp	Protected from light,Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of integrin; alpha V subunit
Product Description	Bexotegrast (PLN-74809) is an 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.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazanaphthalenes
    - Subclass Benzodiazines
      - Level5 Quinazolines
        Level6 Quinazolinamines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Quinazolines
Direct Parent	Quinazolinamines
Alternative Parents	Naphthyridines Alpha amino acids and derivatives Polyhalopyridines Tetrahydropyridines Secondary alkylarylamines Methylpyridines Hydroxypyridines Amino fatty acids 2-halopyridines Imidolactams Hydropyrimidines Benzenoids Secondary ketimines Heteroaromatic compounds Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinazolinamine - Naphthyridine - Alpha-amino acid or derivatives - Polyhalopyridine - 2-halopyridine - Methylpyridine - Hydroxypyridine - Tetrahydropyridine - Secondary aliphatic/aromatic amine - Amino fatty acid - Fatty acyl - Imidolactam - Benzenoid - Pyrimidine - Pyridine - 5,6-dihydropyrimidine - Hydropyrimidine - Heteroaromatic compound - Secondary ketimine - Amino acid - Tertiary aliphatic amine - Tertiary amine - Ketimine - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ITGAV Tchem Integrin alpha-V (0 Activities)

Discover Target: ITGAV

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
INCHI	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
InChIKey	CWOFQJBATWQSHL-DEOSSOPVSA-N
Smiles	COCCN(CCCCc1nc2c(CCCN2)cc1)CC[C@@H](C(=O)O)Nc1ncnc2ccccc12
Isomeric SMILES	COCCN(CCCCC1=NC2=C(CCCN2)C=C1)CC[C@@H](C(=O)O)NC3=NC=NC4=CC=CC=C43
Molecular Weight	492.61

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture sensitive；light sensitive
Molecular Weight	492.600 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	492.285 Da
Monoisotopic Mass	492.285 Da
Topological Polar Surface Area	113.000 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	655.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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