4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
KN-2 · N 62 · KN-62 · CS-756 · KN-62 97% · KN-62,97% · KN 62 · KN-62, 99+%
![4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate 분자 구조식](/img/chemical/3838.png)
식별자 및 물리적 특성
| CAS No. | 127191-97-3 |
|---|---|
| 분자식 | C38H35N5O6S2 |
| 평균 분자량 | 721.8 g/mol |
| 단동위원소 질량 | 721.2028762 g/mol |
| SMILES | CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12 |
| InChIKey | RJVLFQBBRSMWHX-UHFFFAOYSA-N |
| PubChem CID | 3838 |
| ChEMBL | CHEMBL130321 |
| ChEBI | CHEBI:91888 |
| DTXSID | DTXSID70925812 |
화학 및 물리적 성질
| XLogP | 5.6 |
|---|---|
| 극성 표면적 | 147 |
| 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 |
| 녹는점 | 92-94°C |
| 끓는 점 | 964.7±75.0 °C(Predicted) |
| 밀도 | 1.388 |
| 저장 조건 | -20°C |
| 용해도 | 45%(w/v) 수성 2-히드록시프로필-β-시클로덱스트린: 0.93mg/mL |
| pKa(산도 계수) | 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
| 수질 위해 등급(WGK) | 3 |
|---|---|
| 관세 코드 | 29339980 |
| 안전 문구(S) | 24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
It 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 설명
A 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.