selatinib - Moligand™ , Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2, CAS No.1275595-86-2, Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2

CAS: 1275595-86-2 Cat. No.: S613520 PubChem CID: 51348455

GRADE & PURITY Moligand™

Synonyms

HY-116437 | Z2235824128 | GTPL9919 | UNII-6TLR8U8O3C | AT24534 | Selatinib | 4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfinyl)ethyl)amino)methyl)-2-furanyl)- | GLXC-15036 | US8916574, Compound 2 | MS-30239 | Q272

Storage

Room temperature

Specifications

Synonymes

HY-116437 | Z2235824128 | GTPL9919 | UNII-6TLR8U8O3C | AT24534 | Selatinib | 4-Quinazolinamine, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfinyl)ethyl)amino)methyl)-2-furanyl)- | GLXC-15036 | US8916574, Compound 2 | MS-30239 | Q272

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2

Noms et identifiants

• Sourires canoniques: CS(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine
• InChIKey: OAMVGUFHZPRXOM-UHFFFAOYSA-N
• INCHI: 1S/C29H26ClFN4O3S/c1-39(36)12-11-32-16-23-7-10-27(38-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)37-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
• Isomères SMILES: CS(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
• CAS alternatif: 1275595-86-2
• PubChem CID: 51348455
• Termes d'entrée MeSH: 6-(5-((2-(methylsulfinyl)ethylamino)methyl)furan-2-yl)-N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-4-quinazolinamine;selatinib

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Phenoxy compounds Phenol ethers Aniline and substituted anilines Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Furans Sulfoxides Dialkylamines Azacyclic compounds Oxacyclic compounds Sulfinyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Halobenzene - Alkyl aryl ether - Aminopyrimidine - Fluorobenzene - Chlorobenzene - Aralkylamine - Imidolactam - Benzenoid - Pyrimidine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Furan - Heteroaromatic compound - Sulfoxide - Oxacycle - Azacycle - Sulfinyl compound - Secondary aliphatic amine - Ether - Secondary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - 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

Cibles associées (humaines)

ERBB2 Tclin Receptor tyrosine-protein kinase erbB-2 (1 Activities)

Discover Target: ERBB2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EGFR Tclin Epidermal growth factor receptor (1 Activities)

Discover Target: EGFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 565.100 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 564.14 Da
• Monoisotopic Mass: 564.14 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 787.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1