Carotegrast - Moligand™, ≥98% , 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.401904-75-4, Inhibitor of integrin α4β1;Inhibitor of integrin α4β7;Inhibitor of integrin; alpha 4 subunit (antigen CD49D; alpha 4 subunit of VLA-4 receptor)

CAS: 401904-75-4 Cat. No.: C608326 Summenformel: C₂₇H₂₄Cl₂N₄O₅ Molekulargewicht: 555.41 PubChem CID: 10120218

GRADE & PURITY Moligand™, ≥98%

Synonyms

Y1HYC6SO3F | UNII-Y1HYC6SO3F | (2S)-2-(2,6-dichlorobenzamido)-3-(4-(6-(dimethylamino)-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl)phenyl)propanoic acid | CHEMBL4592659

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Carotegrast is an α4 integrin receptor inhibitor with anti-inflammatories activities.

Specifications

Synonyme

Y1HYC6SO3F | UNII-Y1HYC6SO3F | (2S)-2-(2,6-dichlorobenzamido)-3-(4-(6-(dimethylamino)-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2h)-yl)phenyl)propanoic acid | CHEMBL4592659

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

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)

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• InChIKey: YQKBOUPIOWUMTE-NRFANRHFSA-N
• INCHI: 1S/C27H24Cl2N4O5/c1-31(2)17-11-12-22-18(14-17)25(35)33(27(38)32(22)3)16-9-7-15(8-10-16)13-21(26(36)37)30-24(34)23-19(28)5-4-6-20(23)29/h4-12,14,21H,13H2,1-3H3,(H,30,34)(H,36,37)/t21-/m0/s1
• Isomere 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)O)NC(=O)C4=C(C=CC=C4Cl)Cl
• Alternative CAS-Nummer: 401904-75-4
• PubChem CID: 10120218
• Molekulargewicht: 555.41

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: Hippuric acids N-acyl-alpha amino acids Quinazolinamines Phenylpropanoic acids Amphetamines and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Dialkylarylamines Dichlorobenzenes Pyrimidones Aryl chlorides Heteroaromatic compounds Vinylogous amides Vinylogous halides Lactams Secondary carboxylic acid amides Ureas Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - 3-phenylpropanoic-acid - Quinazolinamine - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Quinazoline - Diazanaphthalene - Amphetamine or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - 1,3-dichlorobenzene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Pyrimidone - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Carboxamide group - Lactam - Tertiary amine - Amino acid - Secondary carboxylic acid amide - Urea - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Organooxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic 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)

ITGB1 Tclin Integrin alpha-4/beta-1 (2269 Activities)

Discover Target: ITGB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 555.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 554.112 Da
• Monoisotopic Mass: 554.112 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 902.000
• 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