Radotinib - Moligand™, 10mM in DMSO , Bcr/Abl fusion protein inhibitor, CAS No.926037-48-1, Bcr/Abl fusion protein inhibitor

CAS: 926037-48-1 Cat. No.: R426950 Formula: C₂₇H₂₁F₃N₈O Peso molecolare: 530.5 PubChem CID: 16063245

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

NCGC00481590-01 | Radotinib | 2?,3?,17?-Trihydroxy-7?-6-oxo-5?-androstan | Radotinib [INN] | Radotinib(IY-5511) | MFCD11114059 | NSC800989 | NSC-800989 | UNII-I284LJY110 | 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyrazin

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

Radotinib Radotinib (IY-5511) is a selective BCR-ABL1 tyrosine kinase inhibitor with IC50 of 34 nM, used to treat Chronic Myeloid Leukemia.

Targets

BCR-ABL1 34 nM

In vitro

Radotinib binds BCR-ABL1 and reduces phosphorylation of CrkL, a BCR-ABL1 target protein. Radotinib also effectively inhibits the proliferation of common mutant clones of BCR-ABL1, with the exception of T315I. In AML cells, radotinib significantly decreases the cell viability, promotes differentiation, and induces CD11b expression and apoptosis. In NB4, THP-1, and Kasumi-1 cells, radotinib also induces CD11b expression, and decreases the viability.

Cell Research(from reference)

Cell lines：BMCs of AML and CML patients, NB4, HL60, KASUMI-1, and THP-1 cells 

Concentrations：~100 μM 

Incubation Time：72 h 

Specifications

Sinonimi

NCGC00481590-01 | Radotinib | 2?,3?,17?-Trihydroxy-7?-6-oxo-5?-androstan | Radotinib [INN] | Radotinib(IY-5511) | MFCD11114059 | NSC800989 | NSC-800989 | UNII-I284LJY110 | 4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyrazin

Specifiche e purezza

Moligand™, 10mM in DMSO

Meccanismi biochimici e fisiologici

Radotinib (IY-5511) is a selective BCR-ABL1 tyrosine kinase inhibitor with IC50 of 34 nM, used to treat Chronic Myeloid Leukemia.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Bcr/Abl fusion protein inhibitor

Proprietà del prodotto

• ALogP: 4.362
• Conteggio HBD: 2
• Legame rotabile: 7

Nomi e identificatori

• Pubchem Sid: 528771931
• Sorrisi canonici: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
• InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
• INCHI: 1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
• Isomeri SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5
• PubChem CID: 16063245
• Peso molecolare: 530.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylimidazoles Trifluoromethylbenzenes Aminobenzoic acids and derivatives p-Toluamides Benzamides Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyrazines N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Secondary amines Hydrocarbon derivatives Organofluorides Organooxygen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 1-phenylimidazole - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Toluamide - P-toluamide - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Toluene - N-substituted imidazole - Pyrazine - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

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F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

Discover Target: PDE3A

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

Discover Target: PDE4A

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

Discover Target: HRH3

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

Discover Target: CHRNA4

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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MC3R Tchem Melanocortin receptor 3 (5659 Activities)

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NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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ABL1 Tclin Bcr/Abl fusion protein (1667 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 100
• DMSO (mM) Solubilità massima: 188.5014138
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 530.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 530.179 Da
• Monoisotopic Mass: 530.179 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 818.000
• 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