로브라디밀
Labradimil
기본 정보
- CAS
159768-75-9- 표준 SMILES
COc1ccc(C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc1- InChIKey
IDXCXSCCZNCXCL-XMADEQCMSA-N- 분자식
- C49H75N15O12S
- 평균 분자량
- 1,098.3 g/mol
- 단동위원소 질량
- 1,097.54403406
개요
Labradimil is a synthetic analog of bradykinin. Lobradimil is a potent, specific bradykinin B-2 receptor agonist that stimulates B-2 receptors expressed on the surface of brain capillary endothelial cells, thereby reversibly increasing the permeability of the blood-brain barrier (BBB). Compared to bradykinin, this agent possesses enhanced receptor selectivity, greater plasma stability, and a longer half-life. (NCI04)
이름 및 식별자
- 우선 이름
- Labradimil
- IUPAC
- (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
- 현지명
- 로브라디밀
- 영어명
- Lobradimil
- 분자식
- C49H75N15O12S
- 분자량
- 1098.29
이름 및 동의어
LabradimilLobradimil159768-75-9CereportRMP-7RMP 7DRG-0182(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid2MK663C346labradimilum(2S)-2-(((2S)-2-(((2S)-1-((2S)-2-(((2S)-2-((2-(((2S,4R)-1-((2S)-1-((2S)-2-amino-5-(diaminomethylideneamino)pentanoyl)pyrrolidine-2-carbonyl)-4-hydroxypyrrolidine-2-carbonyl)amino)acetyl)amino)-3-thiophen-2-ylpropanoyl)amino)-3-hydroxypropanoyl)pyrrolidine-2-carbonyl)amino)-3-(4-methoxyphenyl)propyl)amino)-5-(diaminomethylideneamino)pentanoic acidRefChem:152007
이름 더 보기
로브라디밀DRG0182DRG 0182ALK-01-040Receptor-mediated permeabiliser-7
물성
구조 계산 물성
- XLogP
- -5.8
- 극성 표면적
- 459 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 29
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 2,080
물리화학적 성질
- 밀도
- 1.53 · 1.53
- 산도 계수 (pKa)
- 2.34 · 2.34±0.24(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
응용 분야
용도Adjuvant; receptor-mediated permeabiliser.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…