H1152,이염화수소
H-1152 Dihydrochloride
기본 정보
- CAS
871543-07-6- 표준 SMILES
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12.Cl.Cl- InChIKey
BFOPDSJOLUQULZ-GXKRWWSZSA-N- 분자식
- C16H23Cl2N3O2S
- 평균 분자량
- 392.3 g/mol
- 단동위원소 질량
- 391.0888035
개요
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride is a hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
이름 및 식별자
- 우선 이름
- H-1152 Dihydrochloride
- IUPAC
- 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
- 현지명
- H1152,이염화수소
- 영어명
- H1152, dihydrochloride
- 분자식
- C16H21N3O2S
- 분자량
- 319.42184
이름 및 동의어
H-1152 Dihydrochloride871543-07-6H-1152 (dihydrochloride)(S)-H-1152 (hydrochloride)451462-58-1H1152MFCD064114514-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochlorideH 1152 dihydrochlorideH-1152 2HCl(S)-4-methyl-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline dihydrochlorideH1152 dihydrochloride
이름 더 보기
H1152,이염화수소H-1152 2HCl|||H-1152 dihydrochlorideH-1152 dihydrochloride, 10 mM in DMSO4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline5-[[(2S)-Hexahydro-2-Methyl-1H-1,4-diazepin-1-yl]sulfonyl]-4-MethylisoquinolineH1152P2HCl,(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolynyl)sulfonyl]homopiperazineDihydrochlorideH1152P Dihydrochloride, (S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolynyl)sulfonyl]homopiperazine Dihydrochloride
brd7446 dihydrochlorideH 1152 dichlorideC16H23Cl2N3O2SSCHEMBL507871dimethyl fasudil dihydrochlorideorb1694673H1152, DIHYDROCHLORIDESCHEMBL29396389
물성
구조 계산 물성
- 극성 표면적
- 70.7 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 476
물리화학적 성질
- 녹는점
- 182 · 182-184°C
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- 용해도
- 에 용해됨메탄올, 물
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 안정성
- 흡습성
- InChI
- 1S/C16H21N3O2S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m0../s1
- InChIKey
- BFOPDSJOLUQULZ-GXKRWWSZSA-N
- SMILES
- [S](=O)(=O)(N3[C@H](CNCCC3)C)c1c2c(cncc2C)ccc1.Cl.Cl
화학적 성질
White to Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도ROCK Inhibitor. A cell-permeable isoquinolinesulfonamide compoud that acts as a highly specific, potent, and ATP-competitive inhibitor of G-protein Rho-associated kinase (ROCK: Ki=1.6nM). Exhibits a much weaker affinity for other serine/threonine
일반 설명A cell-permeable isoquinolinesulfonamide compound that acts as a highly specific, reversible, potent, and ATP-competitive inhibitor of G-protein Rho-associated kinase (ROCK; Ki = 1.6 nM). Exhibits a much weaker affinity for other serine/threonine kinases (Ki = 630 nM for PKA, 9.27 μM for PKC, and 10.1 μM for MLCK). Shown to selectively block lysophosphatidic acid-induced, but not PDBu-induced, phosphorylation of myristoylated alanine-rich C kinase substrate MARCKS (IC50 = 2.5 μM) in NT-2 cells. Reported to be more potent and selective than Y-27632 (Cat. Nos. 688000 and 688001). Mainly targets Aurora Kinase A, and induces polyploidization of acute megakaryocytic leukemia cells (AMKL). At 10 mM (500 μg/128 μl) solution of Rho Kinase Inhibitor (Cat. No. 555552) in H2O is also available.
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