Tak-960

HCID 53357478

기본 정보

CAS: 1137868-52-0
표준 SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: GWRSATNRNFYMDI-UHFFFAOYSA-N
분자식: C27H34F3N7O3
평균 분자량: 561.6 g/mol

개요

PLK1 Inhibitor TAK-960 is an orally available, Polo-like kinase 1 (PLK1) inhibitor with potential antineoplastic activity. Polo-like kinase 1 inhibitor TAK-960 selectively inhibits PLK1, inducing selective G2/M cell-cycle arrest followed by apoptosis in a variety of tumor cells while causing reversible cell-cycle arrest at the G1 and G2 stages without apoptosis in normal cells. PLK1 inhibition may result in the inhibition of proliferation in PLK1-overexpressed tumor cells. PLK1, named after the polo gene of Drosophila melanogaster, is a serine/threonine kinase crucial in the regulation of mitosis.

이름 및 식별자

우선 이름: Tak-960
IUPAC: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
영어명: TAK-960
분자식: C27H34F3N7O3
분자량: 561.6

이름 및 동의어

TAK-9601137868-52-0TAK9603831VFM1ZBRefChem:187202PLK1 Inhibitor TAK-960Polo-like Kinase 1 Inhibitor TAK-960TAK 9604-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamideCHEMBL2392545MFCD22420821

이름 더 보기

CS-554CS-1725TAK-960 TAK-960，S1239TAK-960, 10 mM in DMSOPolo-like Kinase (PLK),cell,cancer,proliferation,Inhibitor,mitosis,TAK960,TAK 960,leukemia,inhibit,phosphorylation,lines,TAK-9604-((9-cyclopentyl-5,7,7-trimethyl-6-oxo-6,7,8,9-tetrahydro-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-2-fluoro-5-methoxy-n-(1-methylpiperidin-4-yl)benzamide4-[(9-Cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methyl-4-piperidinyl)benzamide

benzamide, 4-[(9-cyclopentyl-7,7-difluoro-6,7,8,9-tetrahydro-5-methyl-6-oxo-5h-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-n-(1-methyl-4-piperidinyl)-4-[(9-Cyclopentyl-7,7-Difluoro-5-Methyl-6-Oxo-6,7,8,9-Tetrahydro-5h-Pyrimido[4,5-B][1,4]diazepin-2-Yl)amino]-2-Fluoro-5-Methoxy-N-(1-Methylpiperidin-4-Yl)benzamide4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido(4,5-b)(1,4)diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamideyl)benzamideC27H34F3N7O34-({9-CYCLOPENTYL-7,7-DIFLUORO-5-METHYL-6-OXO-8H-PYRIMIDO[4,5-B][1,4]DIAZEPIN-2-YL}AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYLPIPERIDIN-4-YL)BENZAMIDEBENZAMIDE, 4-((9-CYCLOPENTYL-7,7-DIFLUORO-6,7,8,9-TETRAHYDRO-5-METHYL-6-OXO-5H-PYRIMIDO(4,5-B)(1,4)DIAZEPIN-2-YL)AMINO)-2-FLUORO-5-METHOXY-N-(1-METHYL-4-PIPERIDINYL)-UNII-3831VFM1ZB

데이터베이스 식별자

CAS: 1137868-52-0
PubChem CID: 53357478
ChEMBL: CHEMBL2392545
UNII: 3831VFM1ZB
Nikkaji: J3.506.538E

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 103 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 11
회전 가능 결합 수: 6
무거운 원자 수: 40
형식 전하: 0
복잡도: 903

물리화학적 성질

밀도: 1.39 · 1.39±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 28.05 mg/mL · ≥28.05 mg/mL in DMSO; insoluble in H2O; ≥12.3 mg/mL in EtOH
물리적 상태: 고체
산도 계수 (pKa): 13.21 · 13.21±0.20(Predicted)
색상: White to light yellow

안전 및 규제

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

상·하류 제품 정보

상류 원료

Benzamide, 4-amino-2-fluoro-5-methoxy-N-(1-methyl-4-piperidinyl)-2-Chloro-9-cyclopentyl-7,7-difluoro-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6(7H)-one 1-Methylpiperidin-4-amine 2-플루오로-5-메톡시-4-니트로벤조산 ethyl3-(cyclopentylamino)-2,2-difluoropropanoate 2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one 벤조산,2,5-디플루오로-4-니트로-,메틸에스테르 시클로펜틸아민

공급사64 곳

广东泛普生物科技有限公司19513720913

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

江苏南创化学与生命健康研究院有限公司15720605021

上海波以尔化工有限公司[email protected]

화합물 노트

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