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安全信息

917435

Sigma-Aldrich

BocA1V1PF2-OPEG1-NH2 hydrochloride

≥95%

别名:

2-(2-Aminoethoxy)ethyl (S)-2-((S)-1-((S)-2-((S)-2-((tert-butoxycarbonyl)amino)propanamido)-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamido)-3-(4-fluorophenyl)propanoate hydrochloride, AVP conjugate for IAP-mediated protein degrader development, SNIPER building block

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About This Item

经验公式（希尔记法）:
C32H50FN5O8 · xHCl
分子量:
651.77 (free base basis)
MDL编号:
MFCD34549902
UNSPSC代码:
41116105
NACRES:
NA.22

ligand

BocA1V1PF2

质量水平

100

方案

≥95%

表单

powder

反应适用性

reactivity: carboxyl reactive
reagent type: ligand-linker conjugate

官能团

amine

储存温度

2-8°C

SMILES字符串

C[C@H](NC(OC(C)(C)C)=O)C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(OCCOCCN)=O)CC2=CC=C(C=C2)F)=O)=O)C(C)(C)C)=O.Cl

InChI

1S/C32H50FN5O8.ClH/c1-20(35-30(43)46-32(5,6)7)26(39)37-25(31(2,3)4)28(41)38-15-8-9-24(38)27(40)36-23(19-21-10-12-22(33)13-11-21)29(42)45-18-17-44-16-14-34;/h10-13,20,23-25H,8-9,14-19,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,39);1H/t20-,23-,24-,25+;/m0./s1

InChI key

NAMZBVQFPURDHU-WVMMZCIRSA-N

相关类别

应用

Protein degrader building block BocA1V1PF2-OPEG1-NH2 hydrochloride enables the synthesis of molecules for targeted protein degradation and SNIPER (specific and non-genetic inhibitor of apoptosis protein (IAP)-dependent protein erasers) technology. Developed in partnership with ComInnex, this conjugate contains an in silico-derived IAP-recruiting ligand, an alkyl-chain crosslinker, and a pendant amine for reactivity with an acid on a target warhead. Because even slight alterations in ligands and crosslinkers can affect ternary complex formation between the target, E3 ligase, and protein degrader, many analogs are prepared to screen for optimal target degradation. When used with other protein degrader building blocks with a terminal amine, including CRBN and VHL targeted, parallel synthesis can be used to more quickly generate SNIPER and PROTAC® degrader libraries that feature variation in crosslinker length, composition, and E3 ligase ligand. Learn more about the novel IAP ligands generated through virtual screening of AVP mimetics in our Technology Spotlight.

Building blocks in this series:
917478 BocA1V1PF2
916927 BocA1V1PF2-OC6-NH2 hydrochloride
917184 BocA1V1PF2-OC10-NH2 hydrochloride
917435 BocA1V1PF2-OPEG1-NH2 hydrochloride
917680 BocA1V1PF2-OPEG3-NH2 hydrochloride

Degrader Building Blocks with Inhibitor of Apoptosis Protein (IAP) In Silico-Derived Ligands

其他说明

In Vivo Knockdown of Pathogenic Proteins via Specific and Nongenetic Inhibitor of Apoptosis Protein (IAP)-dependent Protein Erasers (SNIPERs)

SNIPERs—Hijacking IAP activity to induce protein degradation

E3 Ligase Ligands for PROTACs: How They Were Found and How to Discover New Ones

法律信息

PROTAC is a registered trademark of Arvinas Operations, Inc., and is used under license

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BocA1V2PF1-NHC10-NH2

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CCW16-PEG1-BocNH

CIX001

ComInnex IAP Ligand Library

储存分类代码

11 - Combustible Solids

WGK

WGK 3

闪点(°F)

Not applicable

闪点(°C)

Not applicable

法规信息

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历史批次信息供参考:

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Mikihiko Naito et al.
Drug discovery today. Technologies, 31, 35-42 (2019-06-16)
The induction of protein degradation by chimeric small molecules represented by proteolysis-targeting chimeras (PROTACs) is an emerging approach for novel drug development. We have developed a series of chimeric molecules termed specific and non-genetic inhibitor of apoptosis protein (IAP)-dependent protein
Nobumichi Ohoka et al.
The Journal of biological chemistry, 292(11), 4556-4570 (2017-02-06)
Many diseases, especially cancers, result from aberrant or overexpression of pathogenic proteins. Specific inhibitors against these proteins have shown remarkable therapeutic effects, but these are limited mainly to enzymes. An alternative approach that may have utility in drug development relies
Tasuku Ishida et al.
SLAS discovery : advancing life sciences R & D, 26(4), 484-502 (2020-11-05)
Bifunctional degrader molecules, also called proteolysis-targeting chimeras (PROTACs), are a new modality of chemical tools and potential therapeutics to understand and treat human disease. A required PROTAC component is a ligand binding to an E3 ubiquitin ligase, which is then joined to another ligand binding to a protein to

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Targeted protein degradation reduces disease-relevant proteins in cells using small molecules, hijacking endogenous proteolysis systems.

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Plate of 80 ligands against E3 ligase IAP designed by ComInnex; allows creation of bifunctional targeted protein degraders or molecular glues.

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