Unesbulin (PTC596) - ≥99% , CAS No.1610964-64-1

CAS: 1610964-64-1 Cat. No.: U414200 Summenformel: C₁₉H₁₃F₅N₆   Molekulargewicht: 420.34 PubChem CID: 74223469

GRADE & PURITY ≥99%

Synonyms

UNESBULIN [INN] | AC-32587 | UNII-Z4HZ70S62Q | 5-FLUORO-2-(6-FLUORO-2-METHYL-1H-BENZIMIDAZOL-1-YL)-N4-(4-(TRIFLUOROMETHYL)PHENYL)-4,6-PYRIMIDINEDIAMINE | 5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Unesbulin (PTC596) Unesbulin (PTC596) is a second-generation BMI-1 inhibitor that accelerates BMI-1 degradation. PTC596 downregulates MCL-1 and induces p53-independent mitochondrial apoptosis . IC50 values at 72 hours ranged from 68 to 340 nM in mantle cell lymphoma (MCL) cell lines.

Targets

BMI-1

In vitro

PTC596 induces mitochondrial apoptosis in BMI-1-expressing MCL cells in a p53-independent manner. MCL SP cells were susceptible to PTC596-induced apoptosis.

In vivo

PTC596 inhibits myeloid leukemia cell growth in vivo while sparing normal hematopoietic cells.

Cell Research(from reference)

Cell lines：Z-138 and REC-1 cells 

Concentrations：300 nM 

Incubation Time：24 h 

Specifications

Synonyme

UNESBULIN [INN] | AC-32587 | UNII-Z4HZ70S62Q | 5-FLUORO-2-(6-FLUORO-2-METHYL-1H-BENZIMIDAZOL-1-YL)-N4-(4-(TRIFLUOROMETHYL)PHENYL)-4,6-PYRIMIDINEDIAMINE | 5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Unesbulin (PTC596) is a second-generation BMI-1 inhibitor that accelerates BMI-1 degradation. PTC596 downregulates MCL-1 and induces p53-independent mitochondrial apoptosis. IC50 values at 72 hours ranged from 68 to 340 nM in mantle cell lymphoma (MCL) ce

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Produkteigenschaften

ALogP

5.366

HBD-Zahl

2

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

504772357

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772357

Kanonisches Lächeln

CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F

IUPAC Name

5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

InChIKey

TWLWOOPCEXYVBE-UHFFFAOYSA-N

INCHI

1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)

Isomere SMILES

CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F

PubChem CID

74223469

Molekulargewicht

420.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzimidazoles Aniline and substituted anilines Halopyrimidines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzimidazole - Aniline or substituted anilines - Aminopyrimidine - Halopyrimidine - Aryl fluoride - Aryl halide - Imidolactam - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Primary amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 84 mg/mL (199.83 mM); Ethanol: 7 mg/mL (16.65 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 84
• DMSO (mM) Maximale Löslichkeit: 199.83822619784
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 420.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 420.112 Da
• Monoisotopic Mass: 420.112 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1610964-64-1, the molecular formula is C19H13F5N6 ?, and the molecular weight is 420.34 g/mol. InChIKey TWLWOOPCEXYVBE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.