Ro3280

HCID 25015677

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기본 정보

CAS: 1062243-51-9
표준 SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
분자식: C27H35F2N7O3
평균 분자량: 543.6 g/mol
단동위원소 질량: 543.27694442

개요

inhibits polo-like kinase 1; structure in first source

이름 및 식별자

우선 이름: Ro3280
IUPAC: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
영어명: RO3280
분자식: C27H35F2N7O3
분자량: 543.61

이름 및 동의어

Ro32804-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-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)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamideRefChem:9308471062243-51-94-((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)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamideRo 3280PharmaGSID_48511Ro52032804-[(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]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamideDTXSID4048511MFCD22665717

이름 더 보기

CS-992Ro3280 ，S7248RO-3280RO3280 USP/EP/BPRo3280 (Ro5203280)Ro3280, 10 mM in DMSO4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazep

CHEMBL2392553C27H35F2N7O379CTPKI-24GTPL9403orb1227049orb1305238SCHEMBL1559146

데이터베이스 식별자

CAS: 1062243-51-9
PubChem CID: 25015677
DTXSID: DTXSID4048511
ChEMBL: CHEMBL2392553
Nikkaji: J3.439.931J

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 103 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 10
회전 가능 결합 수: 6
무거운 원자 수: 39
형식 전하: 0
복잡도: 868

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section250.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4048511]

물리화학적 성질

저장 조건: -20 °C · Store at -20°C
용해도: 27.2 mg/mL · ≥27.2 mg/mL in DMSO; insoluble in H2O; ≥24.75 mg/mL in EtOH
물리적 상태: 고체
색상: Off-white to yellow
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
SMILES: FC1(F)CN(C2CCCC2)C3=NC(NC4=CC=C(C(NC5CCN(C)CC5)=O)C=C4OC)=NC=C3N(C)C1=O

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Ro3280 is a Polo-like kinase 1 (PLK1) inhibitor. Ro3280 shows strong antitumor activity in xenograft mouse models, has good selectivity against other kinases and has excellent in vitro cellular potency.