balamapimod - Moligand™, ≥98% , Dual specificity mitogen-activated protein kinase kinase 2 inhibitor, CAS No.863029-99-6, Dual specificity mitogen-activated protein kinase kinase 2 inhibitor

CAS: 863029-99-6 Cat. No.: B607919 Peso molecular: 574.14 PubChem CID: 11478684

GRADE & PURITY Moligand™, ≥98%

Synonyms

7Y0IV7N95Q | Q27268997 | GTPL9925 | UNII-7Y0IV7N95Q | D06559 | A13119 | HY-14947 | AKOS040742154 | SCHEMBL2965207 | Balamapimod (USAN) | 4-[[3-Chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]amino]-6-methoxy-7-[4-(pyrrolidin-1-yl)piperidin-1-yl]quino

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Balamapimod (MKI 833) is a reversible Ras/Raf/MEK inhibitor with potential anti-tumor activity.

Specifications

Sinónimos

7Y0IV7N95Q | Q27268997 | GTPL9925 | UNII-7Y0IV7N95Q | D06559 | A13119 | HY-14947 | AKOS040742154 | SCHEMBL2965207 | Balamapimod (USAN) | 4-[[3-Chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]amino]-6-methoxy-7-[4-(pyrrolidin-1-yl)piperidin-1-yl]quino

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Dual specificity mitogen-activated protein kinase kinase 2 inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 6.3

Nombres e identificadores

• Sonrisas canónicas: CN1C=CN=C1SC2=C(C=C(C=C2)NC3=C(C=NC4=CC(=C(C=C43)OC)N5CCC(CC5)N6CCCC6)C#N)Cl
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carbonitrile
• InChIKey: CVAKNHIXTWLGJO-UHFFFAOYSA-N
• INCHI: 1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35)
• Isómeros SMILES: CN1C=CN=C1SC2=C(C=C(C=C2)NC3=C(C=NC4=CC(=C(C=C43)OC)N5CCC(CC5)N6CCCC6)C#N)Cl
• CAS alternativo: 863029-99-6
• PubChem CID: 11478684
• Peso molecular: 574.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Diarylthioethers Methoxyanilines Anisoles Thiophenol ethers Dialkylarylamines Aminopyridines and derivatives Chlorobenzenes Aminopiperidines Alkyl aryl ethers Primary aromatic amines Aryl chlorides N-alkylpyrrolidines N-substituted imidazoles Heteroaromatic compounds Trialkylamines Secondary amines Sulfenyl compounds Nitriles Azacyclic compounds Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Diarylthioether - Methoxyaniline - Anisole - Aryl thioether - Phenol ether - Tertiary aliphatic/aromatic amine - Thiophenol ether - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - 4-aminopiperidine - Aminopyridine - Chlorobenzene - Halobenzene - Benzenoid - N-alkylpyrrolidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Piperidine - Pyridine - Primary aromatic amine - Heteroaromatic compound - Azole - Imidazole - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Sulfenyl compound - Thioether - Nitrile - Carbonitrile - Secondary amine - Azacycle - Ether - Organonitrogen compound - Amine - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

Objetivos asociados (humanos)

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (1 Activities)

Discover Target: RAF1

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

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

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

Propiedades químicas y físicas

• Peso molecular: 574.100 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 573.208 Da
• Monoisotopic Mass: 573.208 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 877.000
• 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