Mk-8353
기본 정보
- CAS
1184173-73-6- 표준 SMILES
CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1- InChIKey
KPQQGHGDBBJGFA-QNGWXLTQSA-N- 분자식
- C37H41N9O3S
- 평균 분자량
- 691.8 g/mol
- 단동위원소 질량
- 691.30530738
개요
MK-8353 is a member of the class of indazoles that is 1H-indazole substituted by a 6-(propan-2-yloxy)pyridin-3-yl group at position 3 and by a {[(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)pyrrolidin-3-yl]carbonyl}amino group at position 5. It is a potent and selective inhibitor of ERK1 and ERK2 in vitro (IC50 values of 23.0 nM and 8.8 nM, respectively). The drug is being developed by Merck Sharp & Dohme and is currently in clinical development for the treatment of advanced/metastatic solid tumors. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a secondary carboxamide, a tertiary carboxamide, a member of pyridines, an aromatic ether, a member of triazoles, a member of indazoles, a pyrrolidinecarboxamide, a N-alkylpyrrolidine, a dihydropyridine and a methyl sulfide.
이름 및 식별자
- 우선 이름
- Mk-8353
- IUPAC
- (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
- 영어명
- MK-8353
- 분자식
- C37H41N9O3S
- 분자량
- 691.84
이름 및 동의어
MK-83531184173-73-6SCH900353MK8353SCH-900353(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxypyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamideCHEBI:167664(3S)-3-methylsulfanyl-1-(2-(4-(4-(1-methyl-1,2,4-triazol-3-yl)phenyl)-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl)-N-(3-(6-propan-2-yloxypyridin-3-yl)-1H-indazol-5-yl)pyrrolidine-3-carboxamideRefChem:159219ERK Inhibitor MK-8353SCH 900353MK-8353-001
이름 더 보기
SCH-900565SCH900353 (MK-8353)MK-8353, 10 mM in DMSOSCH 900353,Extracellular signal regulated kinases,Inhibitor,inhibit,MK 8353,SCH-900353,MK-8353,ERK,MK83533-Pyrrolidinecarboxamide, 1-[2-[3,6-dihydro-4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1(2H)-pyridinyl]-2-oxoethyl]-N-[3-[6-(1-methylethoxy)-3-pyridinyl]-1H-indazol-5-yl]-3-(methylthio)-, (3S)-
3-Pyrrolidinecarboxamide, 1-(2-(3,6-dihydro-4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-1(2H)-pyridinyl)-2-oxoethyl)-N-(3-(6-(1-methylethoxy)-3-pyridinyl)-1H-indazol-5-yl)-3-(methylthio)-, (3S)-CHEMBL4213970(S)-N-(3-(6-isopropoxypyridin-3-yl)-1H-indazol-5-yl)-1-(2-(4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-3-(methylthio)pyrrolidine-3-carboxamideMK 8353MK-8353 (SCH900353)(3S)-1-[2-[3,6-Dihydro-4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1(2H)-pyridinyl]-2-oxoethyl]-N-[3-[6-(1-methylethoxy)-3-pyridinyl]-1H-indazol-5-yl]-3-(methylthio)-3-pyrrolidinecarboxamide(S)-N-(3-(6-isopropoxypyridin-3-yl)-1H-indazol-5-yl)-1-(2-(4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-5,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-3-(methylthio)pyrrolidine-3-carboxamide(S)-N-[3-(6-Isopropoxy-3-pyridyl)-5-indazolyl]-1-[2-[4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5,6-dihydropyridin-1(2H)-yl]-2-oxoethyl]-3-(methylthio)pyrrolidine-3-carboxamide
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 159 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 50
- 형식 전하
- 0
- 복잡도
- 1,220
물리화학적 성질
- 밀도
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 11.89 · 11.89±0.40(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to light brown
- InChIKey
- KPQQGHGDBBJGFA-QNGWXLTQSA-N
- SMILES
- N1(CC(N2CCC(C3=CC=C(C4N=CN(C)N=4)C=C3)=CC2)=O)CC[C@@](SC)(C(NC2C=CC3=C(C=2)C(C2=CC=C(OC(C)C)N=C2)=NN3)=O)C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
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