기본 정보
- CAS
371935-74-9- 표준 SMILES
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1- InChIKey
TUVCWJQQGGETHL-UHFFFAOYSA-N- 분자식
- C19H16N4O3
- 평균 분자량
- 348.4 g/mol
- 단동위원소 질량
- 348.12224039
개요
PI-103 is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and a mTOR inhibitor. It is an organic heterotricyclic compound, a member of phenols, an aromatic amine, a member of morpholines and a tertiary amino compound.
이름 및 식별자
- 우선 이름
- 3-(4-(4-Morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)phenol
- IUPAC
- 3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol
- 영어명
- PI-103
- 분자식
- C19H16N4O3
- 분자량
- 348.36
이름 및 동의어
PI-103371935-74-9PIK-103Phenol, 3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]-3-[4-(4-Morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenolYQX02F616FCHEBI:90524DTXSID40190676Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-3-[6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenol3-(4-(4-Morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)phenol3-(6-(morpholin-4-yl)-8-oxa-3,5,10-triazatricyclo(7.4.0.0^(2,7))trideca-1(13),2,4,6,9,11-hexaen-4-yl)phenol
이름 더 보기
PI-103 - [P13259]PI 103 HYDROCHLORIDEPI-103, 10 mM in DMSOPI-103, Free Base, >99%PI-103HydrochlorideSaltPI-103 - CAS 371935-74-9 - CalbiochemPI 3-Kinase Inhibitor (PI-103) B-0303PI-103, 98%, a potent PI3K/Akt and mTOR inhibitor
RefChem:1066765DTXCID801131673-(4-morpholinopyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenolPI 103PI103UNII-YQX02F616FMFCD119831453-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin-2-yl)phenol
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 84.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 489
물리화학적 성질
- 밀도
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- 용해도
- DMSO에 용해됨(최대 40mg/ml)
- 물리적 상태
- 흰색 고체
- 산도 계수 (pKa)
- 9.06 · 9.06±0.10(Predicted)
- 색상
- 하얀색
- 안정성
- 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO의 솔루션은 -20°C에서 최대 2개월 동안 보관할 수 있습니다.
- InChI
- InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
- InChIKey
- TUVCWJQQGGETHL-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=CC(C2=NC(N3CCOCC3)=C3OC4=NC=CC=C4C3=N2)=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도PI 103 is a dual inhbitor of Class IA phosphatidylinositol 3-kinase and mammalian target of rapaymycin complex 1 (mTORC1), both of which are involved in pathways often activated in myelogenous leukemia. PI 103 also functions to enhance tumour radiosensitivity.
일반 설명A cell-permeable pyridinylfuranopyrimidine compound that acts as a potent and ATP-competitive inhibitor of DNA-PK, PI3-K, and mTOR (IC50 = 2, 8, 88, 48, 150, 26, 20, and 83 nM for DNA-PK, p110α, p110β, p110δ, p110γ, PI3-KC2β, mTORC1, and mTORC2, respectively). It inhibits ATR and ATM only at much higher concentrations (IC50 = 850 and 920 nM, respectively) and exhibits little activity towards a panel of more than 40 other kinases even at concentrations as high as 10 μM. Shown to effectively block PI3-K/Akt signaling and cell proliferation in glioma cell lines both in vitro and in vivo. A 10 mM (2 mg/574 μl) solution of PI-103 (Cat. No. 528101) in DMSO is also available.
추가 설명
정의ChEBI: An organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties.
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