carotegrast methyl - Moligand™ , Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor), CAS No.401905-67-7, Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

CAS: 401905-67-7 Cat. No.: C608327 PubChem CID: 9872780

GRADE & PURITY Moligand™

Synonyms

SCHEMBL10329624 | Carotegrast methyl | Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6- (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3- yl]phenyl]propanoate | D09799 | (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3- | UNII-OYK17DYO9M | AJM300 | AJM-300

Storage

Room temperature

Specifications

Sinonimi

SCHEMBL10329624 | Carotegrast methyl | Methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6- (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3- yl]phenyl]propanoate | D09799 | (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3- | UNII-OYK17DYO9M | AJM300 | AJM-300

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

Nomi e identificatori

• Sorrisi canonici: CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)CC(C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl
• IUPAC Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
• InChIKey: MMHHPKCJJIFLBQ-QFIPXVFZSA-N
• INCHI: 1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1
• Isomeri SMILES: CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)C[C@@H](C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl
• CAS alternativo: 401905-67-7
• PubChem CID: 9872780
• Termini MeSH: AJM300;carotegrast methyl;L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4-dioxo-3(2H)-quinazolinyl)-, methyl ester;methyl N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1-methyl-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Hippuric acids and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Quinazolinamines Amphetamines and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Dialkylarylamines Dichlorobenzenes Fatty acid esters Pyrimidones Aryl chlorides Vinylogous halides Heteroaromatic compounds Vinylogous amides Methyl esters Lactams Secondary carboxylic acid amides Ureas Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Quinazolinamine - Diazanaphthalene - Amphetamine or derivatives - Quinazoline - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzoyl - 1,3-dichlorobenzene - Fatty acid ester - Halobenzene - Pyrimidone - Chlorobenzene - Pyrimidine - Aryl chloride - Fatty acyl - Monocyclic benzene moiety - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Methyl ester - Lactam - Secondary carboxylic acid amide - Tertiary amine - Urea - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Obiettivi associati (umani)

ITGA4 Tclin Integrin alpha-4 (0 Activities)

Discover Target: ITGA4

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

Proprietà chimiche e fisiche

• Peso molecolare: 569.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 568.128 Da
• Monoisotopic Mass: 568.128 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 918.000
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 401905-67-7. InChIKey MMHHPKCJJIFLBQ-QFIPXVFZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.