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

CAS: 1971920-73-6 Cat. No.: T614499 Formule: C₂₆H₂₅N₅O₃ Poids moléculaire: 455.5 Numéro CE: 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

Synonymes

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

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Tyrosine-protein kinase BTK inhibitor

Propriétés du produit

ALogP

3.2

Noms et identifiants

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

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.