Asciminib hydrochloride - ≥99% , Bcr/Abl fusion protein inhibitor, CAS No.2119669-71-3, Bcr/Abl fusion protein inhibitor

CAS: 2119669-71-3 Cat. No.: A650206 Summenformel: C₂₀H₁₉Cl₂F₂N₅O₃ Molekulargewicht: 486.30 EG-Nummer: 188-654-4 PubChem CID: 133082086

GRADE & PURITY ≥99%

Synonyms

Asciminib hydrochloride | ASCIMINIB HYDROCHLORIDE [JAN] | 2119669-71-3 | UNII-C5U34S9XFV | ASCIMINIB HYDROCHLORIDE [ORANGE BOOK] | SCHEMBL22656445 | ABL001-AAA | ASCIMINIB HYDROCHLORIDE [WHO-DD] | 3-Pyridinecarboxamide, N-(4-(chlorodifluoromethoxy)phenyl)

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Übersicht

Asciminib (ABL001) hydrochloride is a potent and selective allosteric BCR-ABL1 inhibitor, which inhibits Ba/F3 cells grown with an IC 50 of 0.25 nM.

In Vitro

Asciminib (ABL001) hydrochloride binds to the myristoyl pocket of ABL1 and induces the formation of an inactive kinase conformation. Asciminib hydrochloride binds potently (dissociation constant=0.5-0.8 nM) and selectively to the myristoyl pocket of ABL1 and induces the inactive C-terminal helix conformation. Asciminib hydrochloride exhibits the same non-ATP-competitive biochemical kinetics as the BCR–ABL inhibitor GNF-2 but with approximately 100-fold greater potency. Asciminib hydrochloride lacks activity against more than 60 kinases, including SRC, and is similarly inactive against G-protein-coupled receptors, ion channels, nuclear receptors and transporters. In BCR–ABL1-transformed Ba/F3 cells grown without IL-3, Asciminib hydrochloride has an anti-proliferative with IC 50 value of 0.25 nM. In the CML blast-phase cell line KCL-22, Asciminib hydrochloride inhibits phosphorylation of both STAT5 (Tyr694; pSTAT5) and BCR–ABL1 (Tyr245; pBCR–ABL1) after 1 h using concentrations that correlate with those required for inhibition of cell proliferation. Asciminib hydrochloride is selectively active against all BCR–ABL1 lines (IC 50 value of 1–20 nM), irrespective of the presence of either the p210 or the p190 BCR–ABL1 isoform. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Single doses of 7.5, 15 and 30 mg/kg Asciminib, administered to mice bearing KCL- 22 xenografts, inhibits pSTAT5 (Tyr694), which return to baseline at 10, 12 and 16-20 h after administration of the dose, respectively. In mice implanted with KCL-22 tumors, the minimum dose of Asciminib required for complete regression is 7.5 mg/kg twice a day (BID) or 30 mg/kg once a day (QD), and is tolerated at doses up to 250 mg/kg BID . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyme

Asciminib hydrochloride | ASCIMINIB HYDROCHLORIDE [JAN] | 2119669-71-3 | UNII-C5U34S9XFV | ASCIMINIB HYDROCHLORIDE [ORANGE BOOK] | SCHEMBL22656445 | ABL001-AAA | ASCIMINIB HYDROCHLORIDE [WHO-DD] | 3-Pyridinecarboxamide, N-(4-(chlorodifluoromethoxy)phenyl)

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Asciminib (ABL001) hydrochloride is a potent and selective allosteric BCR-ABL1 inhibitor, which inhibits Ba/F3 cells grown with an IC 50 of 0.25 nM.

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

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

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Bcr/Abl fusion protein inhibitor

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4.Cl

IUPAC Name

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;hydrochloride

InChIKey

HGCOOPLEWPBLOY-PFEQFJNWSA-N

INCHI

1S/C20H18ClF2N5O3.ClH/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28;/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30);1H/t14-;/m1./s1

Isomere SMILES

C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4.Cl

PubChem CID

133082086

Molekulargewicht

486.30

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyrazolylpyridines Nicotinamides Polyhalopyridines Phenoxy compounds Phenol ethers Dialkylarylamines Hydroxypyridines Aminopyridines and derivatives 2-halopyridines Imidolactams Pyrrolidines Pyrazoles Heteroaromatic compounds 1,3-aminoalcohols Trihalomethanes Secondary alcohols Amino acids and derivatives Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 3-pyrazolylpyridine - Pyridine carboxylic acid or derivatives - Nicotinamide - Phenoxy compound - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - 2-halopyridine - Hydroxypyridine - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Pyrrolidine - Pyrazole - Azole - 1,3-aminoalcohol - Trihalomethane - Tertiary amine - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (205.63 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic) (insoluble)

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 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. 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 2119669-71-3, the molecular formula is C20H19Cl2F2N5O3, and the molecular weight is 486.30 g/mol. InChIKey HGCOOPLEWPBLOY-PFEQFJNWSA-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.