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

CAS: 1971920-73-6 Cat. No.: T614499 Formula: C₂₆H₂₅N₅O₃ Peso molecolare: 455.5 Numero EC: 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

Sinonimi

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

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Tyrosine-protein kinase BTK inhibitor

Proprietà del prodotto

• ALogP: 3.2

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri 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
• Peso molecolare: 455.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 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

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 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.