tolebrutinib - Moligand™ , Tyrosine-protein kinase BTK inhibitor, CAS No.1971920-73-6, Tyrosine-protein kinase BTK inhibitor

CAS: 1971920-73-6 Cat. No.: T614499 Summenformel: C₂₆H₂₅N₅O₃ Molekulargewicht: 455.5 EG-Nummer: 874-380-9 PubChem CID: 124111565

GRADE & PURITY Moligand™

Synonyms

BDBM50557487 | 1971920-73-6 | MS-28304 | 2H-Imidazo(4,5-C)pyridin-2-one, 4-amino-1,3-dihydro-1-((3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-3-(4-phenoxyphenyl)- | 8CZ82ZYY9X | example 3 [WO2016196840A1] | 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-(prop-2-enoy

Storage

Room temperature

Specifications

Synonyme

BDBM50557487 | 1971920-73-6 | MS-28304 | 2H-Imidazo(4,5-C)pyridin-2-one, 4-amino-1,3-dihydro-1-((3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-3-(4-phenoxyphenyl)- | 8CZ82ZYY9X | example 3 [WO2016196840A1] | 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-(prop-2-enoy

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Tyrosine-protein kinase BTK inhibitor

Produkteigenschaften

• ALogP: 3.2

Namen und Kennungen

• Kanonisches Lächeln: C=CC(=O)N1CCCC(C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5
• IUPAC Name: 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
• InChIKey: KOEUOFPEZFUWRF-LJQANCHMSA-N
• INCHI: 1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1
• Isomere SMILES: C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5
• PubChem CID: 124111565
• Molekulargewicht: 455.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: N-acylpiperidines Imidazo-[4,5-c]pyridines Phenol ethers Pyridinones 2-halopyridines N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Amino acids and derivatives Ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Imidazo-[4,5-c]pyridine - N-acyl-piperidine - Imidazopyridine - Phenol ether - 2-halopyridine - Pyridinone - Imidolactam - Pyridine - Piperidine - N-substituted imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Azole - Urea - Carbonic acid derivative - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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 (1 Activities)

Discover Target: BTK

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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

Zugehörige Ziele (nicht menschlich)

Tec Tyrosine-protein kinase TEC (25 Activities)

Discover Target: Tec

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 455.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 455.196 Da
• Monoisotopic Mass: 455.196 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 749.000
• 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 1971920-73-6, the molecular formula is C26H25N5O3, and the molecular weight is 455.5 g/mol. InChIKey KOEUOFPEZFUWRF-LJQANCHMSA-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.