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SNIPER(ABL)-062 - CAS 2140260-89-3

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SNIPER(ABL)-062, in which an ABL inhibitor is linked to a ligand of cIAP1 via a linker containing a variable polyethylene glycol (PEG) unit, shows a potent activity to degrade the BCR-ABL protein.

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Molecular Formula

C53H63ClF2N10O9S

Molecular Weight

1089.64

SNIPER(ABL)-062

- Specification
  - Storage
    
    Please store the product under the recommended conditions in the Certificate of Analysis.
    
    Shipping
    
    Room temperature in continental US; may vary elsewhere
    
    IUPAC Name
    
    N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
    
    Synonyms
    
    SNIPER(ABL)-62; N-{4-[Chloro(difluoro)methoxy]phenyl}-6-(3-{[2-(2-{2-[3-({2-[(2S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-2-pyrrolidinyl]-1,3-thiazol-4-yl}carbonyl)phenoxy]ethoxy}ethoxy)ethyl]carbamoyl}-1-pyrrolidinyl)-5-(1H-pyrazol-5-yl)nicotinamide; 3-Pyridinecarboxamide, N-[4-(chlorodifluoromethoxy)phenyl]-6-[3-[[[2-[2-[2-[3-[[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]acetyl]-2-pyrrolidinyl]-4-thiazolyl]carbonyl]phenoxy]ethoxy]ethoxy]ethyl]amino]carbonyl]-1-pyrrolidinyl]-5-(1H-pyrazol-5-yl)-; N-(4-(chlorodifluoromethoxy)phenyl)-6-(3-((2-(2-(2-(3-(2-((S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)pyrrolidin-2-yl)thiazole-4-carbonyl)phenoxy)ethoxy)ethoxy)ethyl)carbamoyl)pyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide
- Properties
  - Boiling Point
    
    1179.1±65.0°C at 760 mmHg
    
    Density
    
    1.3±0.1 g/cm3
    
    InChI Key
    
    ZFKMAJWPPZNUKT-DVTWHOCZSA-N
    
    InChI
    
    InChI=1S/C53H63ClF2N10O9S/c1-33(57-2)48(68)63-45(34-8-4-3-5-9-34)52(71)66-21-7-12-44(66)51-62-43(32-76-51)46(67)35-10-6-11-40(28-35)74-27-26-73-25-24-72-23-20-58-49(69)36-18-22-65(31-36)47-41(42-17-19-60-64-42)29-37(30-59-47)50(70)61-38-13-15-39(16-14-38)75-53(54,55)56/h6,10-11,13-17,19,28-30,32-34,36,44-45,57H,3-5,7-9,12,18,20-27,31H2,1-2H3,(H,58,69)(H,60,64)(H,61,70)(H,63,68)/t33-,36?,44-,45-/m0/s1
    
    Canonical SMILES
    
    CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)OCCOCCOCCNC(=O)C5CCN(C5)C6=C(C=C(C=N6)C(=O)NC7=CC=C(C=C7)OC(F)(F)Cl)C8=CC=NN8)NC
- Reference Reading
  - 1. Development of protein degradation inducers of oncogenic BCR-ABL protein by conjugation of ABL kinase inhibitors and IAP ligands.
    
    Shimokawa, K., Shibata, N., Sameshima, T., Miyamoto, N., Ujikawa, O., Nara, H., Ohoka, N., Hattori, T., Cho, N. and Naito, M., 2017. ACS medicinal chemistry letters, 8(10), pp.1042-1047.
    
    Protein degradation technology based on hybrid small molecules is an emerging drug modality that has significant potential in drug discovery and as a unique method of post-translational protein knockdown in the field of chemical biology. Here, we report the first example of a novel and potent protein degradation inducer that binds to an allosteric site of the oncogenic BCR-ABL protein. BCR-ABL allosteric ligands were incorporated into the SNIPER (Specific and Nongenetic inhibitor of apoptosis protein [IAP]-dependent Protein Erasers) platform, and a series of in vitro biological assays of binding affinity, target protein modulation, signal transduction, and growth inhibition were carried out. One of the designed compounds, 6 (SNIPER(ABL)-062), showed desirable binding affinities against ABL1, cIAP1/2, and XIAP and consequently caused potent BCR-ABL degradation.

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