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

COA COA
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Item Number
R426950
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R426950-1ml
1ml
Available within 4-8 weeks(?)
Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!
$217.90
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Bcr-Abl Inhibitors

View related series
Compound libraries (12325) Non-receptor Tyrosine Kinase (643)

Basic Description

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
Specifications & Purity Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms Radotinib (IY-5511) is a selective BCR-ABL1 tyrosine kinase inhibitor with IC50 of 34 nM, used to treat Chronic Myeloid Leukemia.
Storage Temp Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Bcr/Abl fusion protein inhibitor
Product Description

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 

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class 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
Description 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

Product Properties

ALogP 4.362
HBD Count 2
Rotatable Bond 7

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PGR Tclin Progesterone receptor (8562 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AR Tclin Androgen Receptor (11781 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HRH1 Tclin Histamine H1 receptor (7573 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OPRM1 Tclin Mu opioid receptor (19785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HRH3 Tclin Histamine H3 receptor (10389 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MC3R Tchem Melanocortin receptor 3 (5659 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ABL1 Tclin Bcr/Abl fusion protein (1667 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Pde4d Phosphodiesterase 4D (4 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
INCHI 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)
InChIKey DUPWHXBITIZIKZ-UHFFFAOYSA-N
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
Isomeric 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
Molecular Weight 530.5

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

DMSO(mg / mL) Max Solubility 100
DMSO(mM) Max Solubility 188.5014138
Water(mg / mL) Max Solubility ＜1
Molecular Weight 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

Solution Calculators

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