(R)-Afatinib , CAS No.439081-17-1

CAS: 439081-17-1 Cat. No.: R1434984 PubChem CID: 10163178

Storage

Store at -20°C

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Overview

(R)-Afatinib ((R)-BIBW 2992) is the Afatinib isomer. Afatinib is an orally active, potent and irreversible dual specificity inhibitor of ErbB family ( EGFR and HER2 ), with IC 50 values of 0.5 nM, 0.4 nM, 10 nM and 14 nM for EGFR wt , EGFR L858R , EGFR L858R/T790M and HER2, respectively. Afatinib can be used for the research of esophageal squamous cell carcinoma (ESCC), non-small cell lung cancer (NSCLC) and gastric cancer.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• InChIKey: ULXXDDBFHOBEHA-QDLOVBKTSA-N
• INCHI: 1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1
• Isomeric SMILES: CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4CCOC4
• PubChem CID: 10163178

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenol ethers Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Oxolanes Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organic oxides Organochlorides Carbonyl compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenol ether - Aniline or substituted anilines - N-arylamide - Alkyl aryl ether - Aminopyrimidine - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Pyrimidine - Benzenoid - Imidolactam - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Oxolane - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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