4-((2S)-2-((5-Isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl 5-isoquinolinesulfonate
기본 정보
- CAS
127191-97-3- 표준 SMILES
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12- InChIKey
RJVLFQBBRSMWHX-DHUJRADRSA-N- 분자식
- C38H35N5O6S2
- 평균 분자량
- 721.8 g/mol
개요
5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester is a member of piperazines.
이름 및 식별자
- 우선 이름
- 4-((2S)-2-((5-Isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl 5-isoquinolinesulfonate
- IUPAC
- [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
- 영어명
- KN-62
- 분자식
- C38H35N5O6S2
- 분자량
- 721.84
이름 및 동의어
KN-62127191-97-3RefChem:10696404-((2S)-2-((5-Isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl 5-isoquinolinesulfonateS-(isoquinolin-5-yl)-3-(4-(((isoquinolin-5-yloxy)sulfanyl)peroxy)phenyl)-N-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)propane-2-sulfonamidoKN62(S)-4-(2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonateKN 62CHEMBL2832463HM46XPOWMFCD00083180[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
이름 더 보기
KN-2N 62CS-756KN-62 97%KN-62,97%KN-2KN-62, 99+%KN-62, >=98%
1-(N,O-Bis(5-isoquinolinesulfonyl)-N-methyl-L-tyrosyl)-4-phenylpiperazine4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl] phenyl isoquinolinesulfonic acid ester1-[N,O-bis(5-Isoquinolinesulfonyl)-N-methyl-L-tyrosyl]-4-phenylpiperazine[4-[(2S)-2-[5-isoquinolylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonateSMR000058456UNII-63HM46XPOWKN62 (S isomer)1-[N,O-bis(5
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 147 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,370
물리화학적 성질
- 녹는점
- 92 · 92-94°C
- 끓는 점
- 964.7 · 964.7±75.0 °C(Predicted)
- 밀도
- 1.388 · 1.388
- 저장 조건
- -20 °C · -20°C
- 용해도
- 45 % · 45%(w/v) 수성 2-히드록시프로필-β-시클로덱스트린: 0.93mg/mL
- 산도 계수 (pKa)
- 4.07 · 4.07±0.13(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- 생물학적 소스
- synthetic (organic)
- InChIKey
- RJVLFQBBRSMWHX-DHUJRADRSA-N
- SMILES
- O=S(OC1=CC=C(C[C@@H](C(N2CCN(C3=CC=CC=C3)CC2)=O)N(C)S(C4=CC=CC5=C4C=CN=C5)(=O)=O)C=C1)(C6=CC=CC7=C6C=CN=C7)=O
화학적 성질
Yellow Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- HS 번호
- 29339980
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도It is used as a potent and selective inhibitor of CaMKII. KN-62 has demonstrated potent and selective inhibition of Ca2+/calmodulin-dependent protein kinase II (CaMKII; Ki=0.9 M) which causes cells to arrest in the S phase. In HEK-293 cells expressing type III adenylyl cyclase (III-AC), 10 M of KN-62 blocked CaMKII phosphorylation of III-AC, and inhibited hormone-stimulated Ca2+ oscillations. Additionally, KN-62 is a potent non-competitive antagonist at the P2X7 receptor (IC50 = 15 nM).
일반 설명A cell-permeable, reversible, and selective inhibitor of CaM kinase II (Ki = 900 nM for rat brain CaM kinase II) that binds directly to the calmodulin binding site of the enzyme. Also inhibits the growth of K562 cells in a dose-dependent manner.
관련 반응
3건
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