ALK inhibitor 2 - Moligand™, ≥98% , CAS No.761438-38-4

CAS: 761438-38-4 Cat. No.: A412447 Fórmula: C₂₃H₂₈ClN₇O₃S Peso molecular: 518.03

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS026750636 | J-690349 | BCP10286 | 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide | A14988 | ALK inhibitor 2 | NCGC00378875-01 | EX-A497 | HY-15358 | BS-17522 | DTXSID10735356 | VC-8384 | MF

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

AKOS026750636 | J-690349 | BCP10286 | 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide | A14988 | ALK inhibitor 2 | NCGC00378875-01 | EX-A497 | HY-15358 | BS-17522 | DTXSID10735356 | VC-8384 | MF

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

ALK inhibitor 2 (compound 18) is a potent pyrimidin ALK inhibitor. ALK inhibitor 2 is a potent inhibitor of testis-specific serine/threonine kinase 2 (TSSK2; IC50=37 nM) and focal adhesion kinase (FAK; IC50=5 nM).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528763074
• Sorrisos canónicos: CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• InChIKey: NURCYJBMLKNYHB-UHFFFAOYSA-N
• INCHI: 1S/C23H28ClN7O3S/c1-25-35(32,33)21-7-5-4-6-19(21)27-22-17(24)15-26-23(29-22)28-18-9-8-16(14-20(18)34-3)31-12-10-30(2)11-13-31/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29)
• SMILES isoméricas: CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
• Peso molecular: 518.03
• Reaxy-Rn: 12053035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12053035&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Aminophenyl ethers Methoxybenzenes Anisoles Dialkylarylamines Phenoxy compounds N-methylpiperazines Aminopyrimidines and derivatives Halopyrimidines Alkyl aryl ethers Aryl chlorides Imidolactams Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Trialkylamines Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Benzenesulfonamide - Aminophenyl ether - Methoxyaniline - Benzenesulfonyl group - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Phenol ether - Anisole - Aminopyrimidine - N-alkylpiperazine - Alkyl aryl ether - Halopyrimidine - N-methylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Pyrimidine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Ether - Amine - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Propriedades químicas e físicas

• Peso molecular: 518.000 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 517.166 Da
• Monoisotopic Mass: 517.166 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 765.000
• 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