Bexotegrast - Moligand™, ≥98% , Antagonist of integrin; alpha V subunit, CAS No.2376257-44-0, Antagonist of integrin; alpha V subunit

CAS: 2376257-44-0 Cat. No.: B608031 Molecular Weight: 492.61

GRADE & PURITY Moligand™, ≥98%

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,

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

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

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528763572
• Canonical Smiles: COCCN(CCCCc1nc2c(CCCN2)cc1)CC[C@@H](C(=O)O)Nc1ncnc2ccccc12
• 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
• InChIKey: CWOFQJBATWQSHL-DEOSSOPVSA-N
• 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
• 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

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

Data sources

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

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 Ų
• 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