기본 정보
- CAS
451462-58-1- 표준 SMILES
Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12- InChIKey
AWDORCFLUJZUQS-ZDUSSCGKSA-N- 분자식
- C16H21N3O2S
- 평균 분자량
- 319.4 g/mol
- 단동위원소 질량
- 319.13544809
개요
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
이름 및 식별자
- 우선 이름
- H-1152
- IUPAC
- 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
- 현지명
- (S)-(+)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLYNYL)술포닐]호모피페라진
- 영어명
- (S)-(+)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLYNYL)SULFONYL]HOMOPIPERAZINE
- 분자식
- C16H21N3O2S
- 분자량
- 319.42
이름 및 동의어
H-1152H 1152H1152 cpdRefChem:407947451462-58-1dimethylfasudil(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline(S)-4-Methyl-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinolineH52
이름 더 보기
(S)-(+)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLYNYL)술포닐]호모피페라진H1152H1152PH1152(S)-H-1152 dihydrochloride(S)-H-1152 (hydrochloride)(S)-(+)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLYNYL)SULFONYL]HOMOPIPERAZINE4-methyl-5-[(2-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline,dihydrochlorideIsoquinoline, 5-[[(2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl]sulfonyl]-4-methyl-(S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-hexahydro-1H-1,4-diazepinedihydrochloride
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 70.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 476
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 519.6 · 519.6±60.0 °C(Predicted)
- 밀도
- 1.218 · 1.218±0.06 g/cm3(Predicted)
- 저장 조건
- 4 °C · Desiccate at +4°C
- 용해도
- 25 ℃: · 25℃: DMSO
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.76 · 9.76±0.40(Predicted)
- 색상
- Off-white to light yellow
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
응용 분야
개요Rho-associated kinase (ROCK), activated by GTP-linked Rho, phosphorylates targets that are involved in cytoskeletal remodeling, smooth muscle contraction, and neuronal development. H-1152 is a potent, specific, ATP-competitive, and cell permeable inhibitor of ROCK (Ki = 1.6 nM). It is a more potent inhibitor of ROCK than either Y-27632 (Ki = 140 nM) or HA-1077 (Ki = 330 nM). H-1152 poorly inhibits PKA, PKC, and myosin light chain kinase (Ki = 0.63, 9.27, and 10.1 μM, respectively). It has been used to examine the role of ROCK in such diverse processes as stress fiber assembly, vasoconstriction, as well as spontaneously tonic smooth muscle and neurite extension.
공급사41 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Aladdin Scientific[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海波以尔化工有限公司[email protected]
梯希爱（上海）化工贸易有限公司
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