ON 146040 - Moligand™,≥95% , CAS No.1404231-34-0

CAS: 1404231-34-0 Cat. No.: O650699 Peso molecular: 489.55 PubChem CID: 73297262

GRADE & PURITY Moligand™, ≥95%

Synonyms

2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-7-(4-nitrobenzylidene)-5H-pyrimido[4,5-b][1,4]thiazin-6(7H)-one

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Descripción general

ON 146040 is a potent PI3Kα and PI3Kδ (IC50≈14 and 20 nM, respectively) inhibitor. ON 146040 also inhibits Abl1 (IC50<150 nM).

Specifications

Sinónimos

2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-7-(4-nitrobenzylidene)-5H-pyrimido[4, 5-b][1, 4]thiazin-6(7H)-one

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)SC(=CC5=CC=C(C=C5)[N+](=O)[O-])C(=O)N4
• IUPAC Name: (7Z)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-[(4-nitrophenyl)methylidene]-5H-pyrimido[4,5-b][1,4]thiazin-6-one
• InChIKey: PKCHFYZACODWAI-STZFKDTASA-N
• INCHI: 1S/C24H23N7O3S/c1-29-10-12-30(13-11-29)18-8-4-17(5-9-18)26-24-25-15-20-23(28-24)35-21(22(32)27-20)14-16-2-6-19(7-3-16)31(33)34/h2-9,14-15H,10-13H2,1H3,(H,27,32)(H,25,26,28)/b21-14-
• Isómeros SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)S/C(=C\C5=CC=C(C=C5)[N+](=O)[O-])/C(=O)N4
• PubChem CID: 73297262
• Peso molecular: 489.55

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzenes Aniline and substituted anilines Aryl thioethers Nitroaromatic compounds Dialkylarylamines Aminopyrimidines and derivatives N-methylpiperazines 1,4-thiazines Heteroaromatic compounds Trialkylamines Thioenol ethers Secondary carboxylic acid amides Amino acids and derivatives Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic oxides Organic zwitterions Organic salts Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Para-thiazine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Tertiary amine - Thioenolether - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 489.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 489.158 Da
• Monoisotopic Mass: 489.158 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 784.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1