기본 정보
- CAS
603288-22-8- 표준 SMILES
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2- InChIKey
HRJWTAWVFDCTGO-UHFFFAOYSA-N- 분자식
- C28H25FN6O3
- 평균 분자량
- 512.5 g/mol
- 단동위원소 질량
- 512.19721684
개요
LY-2090314 is a member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3alpha and GSK-3beta. The drug is in clinical development for the treatment of advanced/metastatic cancer. It has a role as a Wnt signalling activator, an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a diazepinoindole, an imidazopyridine, a member of ureas, a piperidinecarboxamide, a member of maleimides and a member of monofluorobenzenes.
이름 및 식별자
- 우선 이름
- Ly-2090314
- IUPAC
- 3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
- 영어명
- LY2090314
- 분자식
- C28H25FN6O3
- 분자량
- 512.53
이름 및 동의어
LY2090314603288-22-8LY-2090314LY 20903143-(9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione822M3GYM67CHEBI:167661DTXSID902090853-(9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-(1,4)diazepino(6,7,1-hi)indol-7-yl)-4-(imidazo(1,2-a)pyridin-3-yl)-1H-pyrrole-2,5-dioneRefChem:154536DTXCID10131576GSK-3 Inhibitor LY2090314
이름 더 보기
CS-843LY2090314 100MGLY2090314 ，S7063LY2090314 USP/EP/BPLY2090314 >=98% (HPLC)
110-218-93-(6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo(6.4.1.0^(4,13))trideca-2,4,6,8(13)-tetraen-3-yl)-4-(imidazo(1,2-a)pyridin-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dioneKinome_3681MFCD20526532CHEMBL3625583-[9-fluoro-1,2,3,4-tetrahydro-2-(1-piperidinylcarbonyl)pyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl]-4-imidazo[1,2-a]pyridin-3-yl-1H-pyrrole-2,5-dioneNSC801005NSC-801005
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 92 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,030
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 2 O; · insoluble in H2O; ≥91 mg/mL in DMSO; ≥4.27 mg/mL in EtOH with gentle warming and ultrasonic
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 7.41 · 7.41±0.60(Predicted)
- 색상
- 노란색에서 주황색으로
- InChIKey
- HRJWTAWVFDCTGO-UHFFFAOYSA-N
- SMILES
- O=C(N1CCCCC1)N(C2)CCN3C4=C2C=C(F)C=C4C(C5=C(C6=CN=C7N6C=CC=C7)C(NC5=O)=O)=C3
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도LY 2090314 is a novel glycogen synthase kinase-3α inhibitor for the treatment of acute myeloid leukemia.
공급사90 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
上海波以尔化工有限公司[email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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