valategrast - Moligand™ , Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor), CAS No.220847-86-9, Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

CAS: 220847-86-9 Cat. No.: V614701 PubChem CID: 11563636

GRADE & PURITY Moligand™

Synonyms

R411 FREE BASE | R-411 FREE BASE | AKOS040740512 | L-PHENYLALANINE,N-(2-CHLORO-6-METHYLBENZOYL)-4-((2,6-DICHLOROBENZOYL)AMINO)-,2-(DIETHYLAMINO)ETHYL ESTER | GTPL11487 | Valategrast (R411) | 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3

Storage

Room temperature

Specifications

Synonyme

R411 FREE BASE | R-411 FREE BASE | AKOS040740512 | L-PHENYLALANINE,N-(2-CHLORO-6-METHYLBENZOYL)-4-((2,6-DICHLOROBENZOYL)AMINO)-,2-(DIETHYLAMINO)ETHYL ESTER | GTPL11487 | Valategrast (R411) | 2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

Namen und Kennungen

• Kanonisches Lächeln: CCN(CCOC(=O)[C@@H](NC(=O)c1c(C)cccc1Cl)Cc1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl)CC
• InChIKey: VZVNFRFMDNFPOM-VWLOTQADSA-N
• INCHI: 1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1
• Isomere SMILES: CCN(CC)CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)C3=C(C=CC=C3Cl)C
• PubChem CID: 11563636

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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: Benzanilides Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives 2-halobenzoic acids and derivatives Amphetamines and derivatives o-Toluamides Benzoyl derivatives Dichlorobenzenes Fatty acid esters Aryl chlorides Vinylogous halides Trialkylamines Carboxylic acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Benzanilide - Aromatic anilide - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - O-toluamide - Toluamide - Benzoic acid or derivatives - Benzamide - 1,3-dichlorobenzene - Benzoyl - Chlorobenzene - Fatty acid ester - Halobenzene - Toluene - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Aryl halide - Aryl chloride - Vinylogous halide - Carboxamide group - Carboxylic acid ester - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ITGA4 Tclin Integrin alpha-4 (0 Activities)

Discover Target: ITGA4

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

ITGB7 Tclin Integrin beta-7 (0 Activities)

Discover Target: ITGB7

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

ITGB1 Tclin Integrin beta-1 (0 Activities)

Discover Target: ITGB1

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 604.900 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 603.146 Da
• Monoisotopic Mass: 603.146 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 812.000
• 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

Häufig gestellte Fragen

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 220847-86-9. InChIKey VZVNFRFMDNFPOM-VWLOTQADSA-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.