Edralbrutinib , Tyrosine-protein kinase BTK inhibitor, CAS No.1858206-58-2, Tyrosine-protein kinase BTK inhibitor

CAS: 1858206-58-2 Cat. No.: E671311 Molecular Weight: 489.5 PubChem CID: 118649391

Synonyms

Edralbrutinib | 7H-Pyrrolo[2,3-d]pyridazin-7-one, 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1,6-dihydro-1-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]- | SHR1459 | TG 1701 [WHO-DD] | 4-amino-1-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-3-[4-(2,6-difluorophenox

Storage

Room temperature

Specifications

Synonyms

Edralbrutinib | 7H-Pyrrolo[2, 3-d]pyridazin-7-one, 4-amino-3-[4-(2, 6-difluorophenoxy)phenyl]-1, 6-dihydro-1-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]- | SHR1459 | TG 1701 [WHO-DD] | 4-amino-1-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-3-[4-(2, 6-difluorophenox

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Tyrosine-protein kinase BTK inhibitor

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CC#CC(=O)N1CCC(C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)F
• IUPAC Name: 4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
• InChIKey: DNPOFZXZJJDQLB-MRXNPFEDSA-N
• INCHI: 1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1
• Isomeric SMILES: CC#CC(=O)N1CC[C@H](C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)F
• PubChem CID: 118649391
• Molecular Weight: 489.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenol ethers N-acylpyrrolidines Pyridazinones Fluorobenzenes Substituted pyrroles N-acyl amines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Amino acids and derivatives Haloacetylenes and derivatives Ethers Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Phenol ether - N-acylpyrrolidine - Pyridazinone - Halobenzene - Fluorobenzene - Imidolactam - Substituted pyrrole - Pyridazine - N-acyl-amine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Lactam - Carboxamide group - Amino acid or derivatives - Haloacetylene 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 - Organofluoride - Organohalogen 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