Alflutinib (AST2818) mesylate - ≥98% , CAS No.2130958-55-1

CAS: 2130958-55-1 Cat. No.: A413662 Molecular Weight: 664.7 PubChem CID: 134828257

GRADE & PURITY ≥98%

Synonyms

C29H35F3N8O5S | EX-A2864 | 2130958-55-1 | Furmonertinib mesylate | ALFLUTINIB MESILATE | AC-35567 | Alflutinib mesylate (AST2818 | Alflutinib mesylate | FURMONERTINIB MESILATE | Ivesa | N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-5-((4-(1-methyl-1H-indol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Alflutinib (AST2818) mesylate is a third-generationepidermal growth factor receptor (EGFR)inhibitor that inhibits both EGFR-sensitive mutations and T790M mutations. Alflutinib (AST2818), primarily metabolized by CYP3A4, is also a potentCYP3A4inducer with EC50 of 0.25 μM.

Targets

EGFR ; CYP3A4 (Cell-free assay) ; 0.25 μM(EC50)

Specifications

Synonyms

C29H35F3N8O5S | EX-A2864 | 2130958-55-1 | Furmonertinib mesylate | ALFLUTINIB MESILATE | AC-35567 | Alflutinib mesylate (AST2818 | Alflutinib mesylate | FURMONERTINIB MESILATE | Ivesa | N-(2-((2-(Dimethylamino)ethyl)(methyl)amino)-5-((4-(1-methyl-1H-indol

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Alflutinib (AST2818) mesylate is a third-generation epidermal growth factor receptor (EGFR) inhibitor that inhibits both EGFR-sensitive mutations and T790M mutations. Alflutinib (AST2818), primarily metabolized by CYP3A4, is also a potent CYP3A4 inducer w

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.

Purity

≥98%

Product Properties

• ALogP: 5.192
• HBD Count: 2
• Rotatable Bond: 12

Names and Identifiers

• Pubchem Sid: 504773194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773194
• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F.CS(=O)(=O)O
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]prop-2-enamide;methanesulfonic acid
• InChIKey: WDPGHXINXNBHAS-UHFFFAOYSA-N
• INCHI: 1S/C28H31F3N8O2.CH4O3S/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-5(2,3)4/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);1H3,(H,2,3,4)
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F.CS(=O)(=O)O
• PubChem CID: 134828257
• Molecular Weight: 664.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles N-arylamides Dialkylarylamines Aminopyrimidines and derivatives Aminopyridines and derivatives Alkyl aryl ethers N-methylpyrroles Imidolactams Benzenoids Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Acrylic acids and derivatives Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: N-alkylindole - Indole - Dialkylarylamine - N-arylamide - Aminopyrimidine - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Substituted pyrrole - Pyrimidine - Pyridine - N-methylpyrrole - Acrylic acid or derivatives - Heteroaromatic compound - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Methanesulfonate - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 20 mg/mL (30.08 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 20
• DMSO(mM) Max Solubility: 30.08876184745
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 664.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 11
• Exact Mass: 664.24 Da
• Monoisotopic Mass: 664.24 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 957.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3