기본 정보
- CAS
262438-43-7- 표준 SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O- InChIKey
MMHDBUJXLOFTLC-WOYTXXSLSA-N- 분자식
- C23H35N9O8S
- 평균 분자량
- 597.6 g/mol
- 단동위원소 질량
- 597.23293028
개요
ATN-161 is a non-RGD based integrin binding peptide targeting alpha-5 beta-1 and alpha-v beta-3. It inhibits the migration and adhesion of particular integrins on activated endothelial cells that play a critical role in tumor angiogenesis. This approach targeting both the tumor vasculature and the cancer cells themselves, may be effective in single therapy as well as combination therapy. Since the expression of alpha(5)beta(1) integrin by cancer cells and the role of this molecule in tumor angiogenesis is similar across a range of different cancers, the therapeutic benefit of ATN-161 is expected to extend to a variety of cancers.
이름 및 식별자
- 우선 이름
- Atn-161
- IUPAC
- (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
- 영어명
- ATN-161
- 분자식
- C23H35N9O8S
- 분자량
- 597.64
이름 및 동의어
ATN-161262438-43-7ATN 161Ac-PHSCN-NH2XW0H5LE42KL-Aspartamide, 1-acetyl-L-prolyl-L-histidyl-L-seryl-L-cysteinyl-DTXSID60180877RefChem:115440DTXCID00103368Alpha V Beta 1 Inhibitor ATN-161ATN-161 free base(S)-2-((R)-2-((S)-2-((S)-2-((S)-1-Acetylpyrrolidine-2-carboxamido)-3-(1H-imidazol-4-yl)propanamido)-3-hydroxypropanamido)-3-mercaptopropanamido)succinamide
이름 더 보기
ATN-161(free base)ATN-161 >=98% (HPLC)ATN-161 (Ac-PHSCN-NH2)ATN-161/262438-43-7/98%(S)-2-((R)-2-((S)-2-((S)-2-((S)-1-Acetylpyrrolidine-2-carboxamido)-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-3-mercaptopropanamido)succinamide
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamideATN161UNII-XW0H5LE42Korb1710371SCHEMBL2157375CHEMBL4297456SCHEMBL17262996C23H35N9O8S
물성
구조 계산 물성
- XLogP
- -4.7
- 극성 표면적
- 273 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,020
물리화학적 성질
- 끓는 점
- 1297.2 · 1297.2±65.0 °C(Predicted)
- 밀도
- 1.443 · 1.443±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 용해도
- 7.5 · Water:7.5(Max Conc. mg/mL);12.56(Max Conc. mM)
- 산도 계수 (pKa)
- 9.14 · 9.14±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 2 mg/ml까지 · 물에 2mg/ml까지 용해됨
- SMILES
- O=C([C@H]1N(C(C)=O)CCC1)N[C@@H](CC2=CN=CN2)C(N[C@@H](CO)C(N[C@@H](CS)C(N[C@@H](CC(N)=O)C(N)=O)=O)=O)=O
화학 및 산업
약리 정보
Pharmacodynamics
ATN-161 is a non-RGD based integrin binding peptide targeting alpha-5 beta-1 and alpha-v beta-3. It inhibits the migration and adhesion of particular integrins on activated endothelial cells that play a critical role in tumor angiogenesis. Since the over-expressed integrins and hyper-vasularized tissue is common across many cancer types, this treatment is expected to be indicated for many different cancers.
Mechanism of Action
ATN-161 is a non-RGD based integrin binding peptide targeting alpha-5 beta-1 and alpha-v beta-3. It inhibits the migration and adhesion of particular integrins on activated endothelial cells that play a critical role in tumor angiogenesis. Beta integrins, including beta(1), beta(3) and beta(5) subtypes, are present on endothelial cells and mediate endothelial cell-extracellular matrix interactions. Of particular interest to cancer progression is integrin alpha(5)beta(1) which is expressed on activated endothelial cells and plays a critical role in tumor angiogenesis. Likewise alpha(5)beta(1) integrin is also present on many tumor cells where is plays a key role in adhesion and migration and hence blocking this integrin can affect tumor progression both directly and also indirectly through the prevention of angiogenesis.
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