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BEZ235(토실레이트)

Dactolisib Tosylate

HCID 49803145
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기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
1028385-32-1
표준 SMILES
Cc1ccc(S(=O)(=O)O)cc1.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey
FWURTHAUPVXZHW-UHFFFAOYSA-N
분자식
C37H31N5O4S
평균 분자량
641.7 g/mol
단동위원소 질량
641.20967566

개요

Dactolisib Tosylate is the tosylate salt form of dactolisib, an orally bioavailable imidazoquinoline targeting the phosphatidylinositol 3 kinase (PI3K) and the mammalian target of rapamycin (mTOR), with potential antineoplastic activity. Upon administration, dactolisib inhibits PI3K kinase and mTOR kinase in the PI3K/AKT/mTOR kinase signaling pathway, which may result in tumor cell apoptosis and growth inhibition in PI3K/mTOR-overexpressing tumor cells. Activation of the PI3K/mTOR pathway promotes cell growth, survival, and resistance to chemotherapy and radiotherapy. mTOR, a serine/threonine kinase downstream of PI3K, may also be activated independent of PI3K.

이름 및 식별자

우선 이름
Dactolisib Tosylate
IUPAC
4-methylbenzenesulfonic acid;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
현지명
BEZ235(토실레이트)
영어명
BEZ235 (Tosylate)
분자식
C37H31N5O4S
분자량
641.75

이름 및 동의어

Dactolisib Tosylate1028385-32-1Dactolisib tosilateNVP-BEZ235-ANADactolisib tosylate [USAN]UNII-U54GT9151SU54GT9151SDactolisib tosylate (USAN)NVP-BEZ235-NXDTXSID90145535DACTOLISIB TOSILATE [WHO-DD]2-Methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo(4,5-c)quinolin-1-yl)phenyl)propanenitrile 4-methylbenzenesulfonate
이름 더 보기
BEZ235(토실레이트)NVP-BEZ 235 TosylateBEZ235 p-toluene sulfonateDactolisib Tosylate, 10 mM in DMSODACTOLISIB TOSYLATE (BEZ235 TOSYLATE)NVP-BEZ 235 Tosylate (BEZ235 Tosylate)4-methylbenzenesulfonic acid,2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile2-Methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-yl-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)- phenyl]propionitrile p-toluenesulfonate salt4-[2,3-Dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-alpha,alpha-dimethylbenzeneacetonitrile 4-methylbenzenesulfonate

물성

구조 계산 물성

극성 표면적
136 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
7
회전 가능 결합 수
4
무거운 원자 수
47
형식 전하
0
복잡도
1,080

물리화학적 성질

저장 조건
-20 °C · Store at -20°C
용해도
DMSO에 용해됨
물리적 상태
가루
색상
Off-white to light yellow

화학 및 산업

응용 분야

용도A dual ATP-competitive inhibitor of PI3K and mTOR. p110α, IC50=4 nM; p110β, IC50=75 nM; p110δ, IC50=7 nM; p110γ, IC50=5 nM.

관련 반응

1건
반응 기록 만들기
HRID 2090181 반응식
HRID 2090181생성물로uspto-grants-2013_05

화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트
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BENZENEACETONITRILE, 4-(2,3-DIHYDRO-3-METHYL-2-OXO-8-(3-QUINOLINYL)-1H-IMIDAZO(4,5-C)QUINOLIN-1-YL)-.ALPHA.,.ALPHA.-DIMETHYL-, 4-METHYLBENZENESULFONATE (1:1)Benzeneacetonitrile, 4-(2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo(4,5-c)quinolin-1-yl)-alpha,alpha-dimethyl-, 4-methylbenzenesulfonate (1:1)RefChem:130716DTXCID0068026BEZ235 TosylateBEZ235 (Tosylate)Dactolisib (Tosylate)4-methylbenzenesulfonic acid;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

데이터베이스 식별자

CAS
1028385-32-1
PubChem CID
49803145
DTXSID
DTXSID90145535
ChEMBL
CHEMBL3039506
UNII
U54GT9151S