MTX-211 - ≥95% , CAS No.1952236-05-3

CAS: 1952236-05-3 Cat. No.: M413511 Formula: C₂OH₁₄Cl₂FN₅O₂S Molecular Weight: 478.33

GRADE & PURITY ≥95%

Synonyms

Methanesulfonamide,N-​[2-​chloro-​5-​[4-​[(3-​chloro-​4-​fluorophenyl)​amino]​-​6-​quinazolinyl]​-​3-​pyridinyl]​- | Mol 211

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Methanesulfonamide,N-​[2-​chloro-​5-​[4-​[(3-​chloro-​4-​fluorophenyl)​amino]​-​6-​quinazolinyl]​-​3-​pyridinyl]​- | Mol 211

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

MTX-211 is a first-in-class dual inhibitor of PI3K and EGFR kinase.

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

Purity

≥95%

Product Properties

• ALogP: 4.499
• hba_count: 5
• HBD Count: 2
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 488202687
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202687
• Canonical Smiles: CS(=O)(=O)NC1=C(N=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)Cl
• IUPAC Name: N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]pyridin-3-yl]methanesulfonamide
• InChIKey: GUYKCXXNIKKSBC-UHFFFAOYSA-N
• INCHI: 1S/C20H14Cl2FN5O2S/c1-31(29,30)28-18-7-12(9-24-19(18)22)11-2-5-17-14(6-11)20(26-10-25-17)27-13-3-4-16(23)15(21)8-13/h2-10,28H,1H3,(H,25,26,27)
• Molecular Weight: 478.33
• Reaxy-Rn: 29618840
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29618840&ln=

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: Polyhalopyridines Methylpyridines Fluorobenzenes Chlorobenzenes 2-halopyridines Pyrimidines and pyrimidine derivatives Imidolactams Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Imidoyl chlorides Vinyl fluorides Vinyl chlorides Secondary amines Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Chloroalkenes Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Polyhalopyridine - 2-halopyridine - Methylpyridine - Halobenzene - Fluorobenzene - Chlorobenzene - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidoyl halide - Imidoyl chloride - Azacycle - Fluoroalkene - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Vinyl chloride - Secondary amine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 24 mg/mL (50.17 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 24
• DMSO(mM) Max Solubility: 50.1745656764159
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 478.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 477.023 Da
• Monoisotopic Mass: 477.023 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 714.000
• 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: 1