luxeptinib - Moligand™ , Inhibitor of Bruton tyrosine kinase, CAS No.1616428-23-9, Inhibitor of Bruton tyrosine kinase

CAS: 1616428-23-9 Cat. No.: L611620

GRADE & PURITY Moligand™

Synonyms

CG806 | CG'806 | AKOS040755621 | HY-139535 | BDBM340031 | GTPL11671 | TQ6PBX1JU0 | Urea, N-(4-(2,3-dihydro-7-(5-methyl-1H-imidazol-2-yl)-1-oxo-1H-isoindol-4-yl)-3-fluorophenyl)-N'-(2,4,6-trifluorophenyl)- | D96116 | 32,72,74,76-TETRAFLUORO-14-METHYL-21,23

Storage

Room temperature

Specifications

Synonyme

CG806 | CG'806 | AKOS040755621 | HY-139535 | BDBM340031 | GTPL11671 | TQ6PBX1JU0 | Urea, N-(4-(2,3-dihydro-7-(5-methyl-1H-imidazol-2-yl)-1-oxo-1H-isoindol-4-yl)-3-fluorophenyl)-N'-(2,4,6-trifluorophenyl)- | D96116 | 32,72,74,76-TETRAFLUORO-14-METHYL-21,23

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of Bruton tyrosine kinase

Namen und Kennungen

• Kanonisches Lächeln: Fc1cc(ccc1c1c2CNC(=O)c2c(cc1)c1[nH]cc(n1)C)NC(=O)Nc1c(cc(cc1F)F)F
• IUPAC Name: 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(2,4,6-trifluorophenyl)urea
• InChIKey: MWHHJYUHCZWSLS-UHFFFAOYSA-N
• INCHI: 1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
• Isomere SMILES: CC1=CN=C(N1)C2=C3C(=C(C=C2)C4=C(C=C(C=C4)NC(=O)NC5=C(C=C(C=C5F)F)F)F)CNC3=O
• Reaxy-Rn: 27668336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27668336&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: N-phenylureas Isoindoles Fluorobenzenes Aryl fluorides Imidazoles Heteroaromatic compounds Ureas Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Isoindolone - Isoindole - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Imidazole - Azole - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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)

BTK Tclin Tyrosine-protein kinase BTK (0 Activities)

Discover Target: BTK

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 495.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 495.132 Da
• Monoisotopic Mass: 495.132 Da
• Topological Polar Surface Area: 98.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 811.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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 1616428-23-9. InChIKey MWHHJYUHCZWSLS-UHFFFAOYSA-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.