SNIPER(ABL)-062

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Please store the product under the recommended conditions in the Certificate of Analysis.

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Room temperature in continental US; may vary elsewhere

IUPACName

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

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

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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Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C₁V₁ = C₂V₂