기본 정보
- CAS
1394820-69-9- 표준 SMILES
Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C- InChIKey
VQYYQSZNRVQLIS-UHFFFAOYSA-N- 분자식
- C31H29FN4O5
- 평균 분자량
- 556.6 g/mol
개요
Ningetinib is under investigation in clinical trial NCT03758287 (Ningetinib (CT053PTSA) Plus Gefitinib in Stage IIIB or IV NSCLC Patients With EGFR Mutation and T790M Negative).
이름 및 식별자
- 우선 이름
- Ningetinib
- IUPAC
- N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
- 영어명
- Ningetinib
- 분자식
- C31H29FN4O5
- 분자량
- 556.58
이름 및 동의어
Ningetinib1394820-69-9CT-053 free baseCT053PTSA free baseCT-053-ptsa free baseCT053PTSAPW3Q92Z6A4NINGETINIB [WHO-DD]UNII-PW3Q92Z6A4Example 1 [US9133162]N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxamideExample 1 (US9133162)
이름 더 보기
CS-2653Ningetinib(free base)Ningetinib, 10 mM in DMSONingetinib-Tosylate(free base)Vascular endothelial growth factor receptor,inhibit,c-Met/HGFR,TAM Receptor,Mer,Tyro3,VEGFR,Ningetinib,Axl,Inhibitor1H-Pyrazole-4-carboxamide, N-[3-fluoro-4-[[7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl]oxy]phenyl]-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-
1H-Pyrazole-4-carboxamide, N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)-4-quinolinyl)oxy)phenyl)-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-RefChem:165958N-(3-fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamideN-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamideningetinib-tosylateorb1220016orb1296265CHEMBL3984441
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 986
물리화학적 성질
- 밀도
- 1.348 · 1.348±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 15 mg/ml; · DMF: 15 mg/ml; DMF:PBS (pH 7.2) (1:5): 0.16 mg/ml; DMSO: 2 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 11 · 11.00±0.70(Predicted)
- 색상
- White to off-white
화학 및 산업
응용 분야
용도Ningetinib, is a potent, orally bioavailable small molecule tyrosine kinase inhibitor (TKI) with IC50s of 6.7, 1.9 and <1.0 nM for c-Met, VEGFR2 and Axl, respectively.
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