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(2S,4R)-1-((S)-23-Azido-2-(tert-butyl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

HCID 178643849
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
2086298-71-5
표준 SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(C)(C)C)cc1
InChIKey
AJSBEOXYBAZQFR-YLJHYDRVSA-N
분자식
C36H55N7O10S
평균 분자량
777.9 g/mol
단동위원소 질량
777.37311215

이름 및 식별자

우선 이름
(2S,4R)-1-((S)-23-Azido-2-(tert-butyl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
IUPAC
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
영어명
(S,R,S)-AHPC-PEG6-Azide
분자식
C36H55N7O10S
분자량
777.94

이름 및 동의어

2086298-71-5(2S,4R)-1-((S)-23-Azido-2-(tert-butyl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide(S,R,S)-AHPC-PEG6-AZIDE(S,R,S)-AHPC-acetamido-O-PEG5-C2-azideAYN98715SCHEMBL18551474MFCD32669901SY529321TS-05111G74690F665591(2S,4R)-1-((S)-23-Azido-2-(tert-butyl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide, Crosslinker-E3 ligase ligand conjugate, Protein degrader building blo
이름 더 보기
(2S,4R)-1-((S)-23-azido-2-tert-butyl-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosane)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide(2S,4R)-1-((S)-23-Azido-2-(tert-butyl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide - [A89154](2S,4R)-1-[(2S)-2-(20-azido-3,6,9,12,15,18-hexaoxaicosanamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide

물성

구조 계산 물성보충 중

XLogP
2.4
극성 표면적
210 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
14
회전 가능 결합 수
27
무거운 원자 수
54
형식 전하
0
복잡도
1,150

물리화학적 성질

저장 조건
2 · 2-8°C
물리적 상태
(Liquid or Semi-Solid or Paste or Solid)
InChIKey
AJSBEOXYBAZQFR-YLJHYDRVSA-N
SMILES
O=C(COCCOCCOCCOCCOCCOCCN=[N+]=[N-])N[C@H](C(N1[C@H](C(NCC2=CC=C(C3=C(C)N=CS3)C=C2)=O)C[C@@H](O)C1)=O)C(C)(C)C

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

안전 데이터

wgk
WGK 3
스토리지 클래스
10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Protein degrader builiding block (S,R,S)-AHPC-PEG6-Azide enables the synthesis of molecules for targeted protein degradation and PROTAC (proteolysis-targeting chimeras) technology. This conjugate contains a von Hippel–Lindau (VHL)-recruiting ligand, a linker with both hydrophobic and hydrophilic moieties, and a pendant azide for click chemistry with an alkyne on the target ligand. Because even slight alterations in ligands and crosslinkers can affect ternary complex formation between the target, E3 ligase, and PROTAC, many analogs are prepared to screen for optimal target degradation. When used with other protein degrader building blocks with a pendant azide group, parallel synthesis can be used to more quickly generate PROTAC libraries that feature variation in crosslinker length, composition, and E3 ligase ligand.

관련 반응

0건
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이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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새 노트새 반응견적 요청하기
(2S,4R)-1-((S)-23-Azido-2-(tert-butyl)-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide, Crosslinker-E3 ligase ligand conjugate, Protein degrader building block for PROTAC? research, Template for synthesis of targeted protein degrader, VH032 conjugate
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

데이터베이스 식별자

CAS
2086298-71-5
PubChem CID
126620085