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Sunitinib Malate

HCID 6456015
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
341031-54-7
표준 SMILES
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
InChIKey
LBWFXVZLPYTWQI-IPOVEDGCSA-N
분자식
C26H33FN4O7
평균 분자량
532.6 g/mol
단동위원소 질량
532.23332762

개요

Sunitinib malate is an organic molecular entity. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a sunitinib.

이름 및 식별자

우선 이름
Sunitinib Malate
IUPAC
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2S)-2-hydroxybutanedioic acid
영어명
Sunitinib Malate
분자식
C26H33FN4O7
분자량
532.56

이름 및 동의어

Sunitinib malate341031-54-7SU011248 L-malate saltPHA-290940ADsunitinib L-malateSU010398SU-011248 L-malate saltDTXSID4046492LVX8N1UT73SU-010398DTXCID801476195NSC736511
이름 더 보기
N-(2-(Diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (2S)-hydroxybutanedioate(Z)-N-(2-(Diethylamino)ethyl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrCS-308NSC2677SU112248NSC 2677NSC-2677SU 011248Sunitinib MaL
1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)RefChem:56081SutentSunitinib malate [USAN]MFCD08282795Sunitinib (Malate)N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(2S)-2-hydroxybutanedioic acid

물성

구조 계산 물성보충 중

극성 표면적
172 Ų
수소 결합 공여자 수
6
수소 결합 수용자 수
9
회전 가능 결합 수
10
무거운 원자 수
38
형식 전하
0
복잡도
765

실험 및 물리화학적 성질

Human Drugs · 2건

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

물리화학적 성질

녹는점
189 · 189-191°C
저장 조건
room temp
용해도
10 mg/mL · DMSO: >10mg/mL
물리적 상태
가루
산도 계수 (pKa)
8.95 · 8.95
색상
오렌지 레드
안정성
2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
InChIKey
XGQXULJHBWKUJY-LYIKAWCPSA-N
SMILES
[C@@H](O)(C(=O)O)CC(=O)O.C(/C1NC(C)=C(C(=O)NCCN(CC)CC)C=1C)=C1/C(NC2=CC=C(F)C=C/12)=O |&1:0,r|

화학적 성질

Yellow Solid

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H360 (93.8%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P264, P270, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesRepr. 1B (93.8%)

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Sunitinib malate

vMost-DILI-concern

8

Box warning

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

wgk
2
ridadr
UN3077
HS 번호
29337900
risk_code
61-2-48/25-36/37-22-53
hazard_code
T
safety_code
53-22-36/37-24/25
위험 등급
9
Hazard Classifications
Repr. 1BSTOT RE 1 Oral
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

FDA Pharmacological Classification · 2건

SUNITINIB MALATE

Protein Kinase Inhibitors [MoA]; Kinase Inhibitor [EPC]

MeSH Pharmacological Classification · 3건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Agents and endogenous substances that antagonize or inhibit the development of new blood vessels.

Agents that inhibit PROTEIN KINASES.

응용 분야 · 3건

개요Sunitinib is a small molecule inhibitor of receptor tyrosine kinases, including FLK1 (Ki = 9 nM), PDGFRβ (Ki = 8 nM), and FLT3. It is at least 10-fold selective for FLK1 and PDGFRβ over a variety of tyrosine kinases in a panel, including EGFR, Cdk2, Met, IGFR-1, Abl, and Src. Sunitinib inhibits VEGF-dependent FLK1 and PDGF-dependent PDGFRβ phosphorylation (IC50s = 10 and 10 nM, respectively) as well as phosphorylation of FLT3 and FLT3 carrying the activating internal tandem duplication mutation (FLT3-ITD; IC50s = 250 and 50 nM, respectively). It decreases VEGF- and FGF-induced proliferation of human umbilical vein endothelial cells (HUVECs; IC50s = 30 and 700 nM, respectively) and reduces tumor growth in a variety of mouse xenograft models when administered at doses ranging from 20 to 80 mg/kg per day. Formulations containing sunitinib have been used in the treatment of gastrointestinal stromal tumors and metastatic renal cell carcinoma.

용도Sunitinib Malate (Sutent, SU11248) is a multi-targeted RTK inhibitor targeting VEGFR2 (Flk-1) and PDGFRβ with IC50 of 80 nM and 2 nM, and also inhibits c-Kit.

일반 설명Sunitinib is available in 12.5-, 25-, and 50-mg capsules fororal administration for the treatment of advanced RCC andGIST upon the failure of imatinib. The agent is a multikinaseinhibitor and has been shown to inhibit PDGF-R,VEGF-R, Kit, RET, and the colony-stimulating factor receptor(CSR-1R). The result of this spectrum of activity isa slowing of tumor progression and inhibition of angiogenesisboth of which are useful in the highly vascularizedcancers, RCC and GIST. The median TTP (time to tumorprogression) was 27.3 weeks for sunitinib and 6.4 weeks with a median time of 24.1 weeks for sunitinib and 6 weeksfor placebo. The agent is well absorbed upon oral administration,and both the parent and major metabolite are highly(90%–95%) protein bound. Metabolism is mediated primarilyby CYP3A4 to give the N-desethyl derivative, which isthe major metabolite (23%–37%), equally active with theparent and undergoes further metabolism by CYP3A4. Theterminal elimination half-life for the parent and N-desethylderivative are 40 to 60 hours and 80 to 110 hours, respectively.Elimination occurs primarily via the feces. Commonadverse effects of sunitinib include fatigue, diarrhea, yellowskin discoloration, anorexia, nausea, and mucositis.Mild myelosuppression has been reported in patients withGIST including neutropenia, lymphopenia, thrombocytopenia,and anemia. There have been reports of cardiotoxicityincluding decreases in left ventricular ejectionfraction, which occurred in 11% of patients during a GISTstudy.

관련 반응

39건
반응 기록 만들기
HRID 84784 반응식
HRID 84784생성물로uspto-grants-2014_09
HRID 84790 반응식
HRID 84790반응물로uspto-grants-2014_09
HRID 1500395 반응식
HRID 1500395생성물로uspto-grants-2015_12
HRID 1918241 반응식
HRID 1918241생성물로uspto-grants-2013_12
HRID 1918242 반응식
HRID 1918242생성물로uspto-grants-2013_12
HRID 1918243 반응식
HRID 1918243생성물로uspto-grants-2013_12
HRID 1918244 반응식
HRID 1918244생성물로uspto-grants-2013_12
HRID 1918245 반응식
HRID 1918245생성물로uspto-grants-2013_12
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데이터베이스 식별자

CAS
341031-54-7
PubChem CID
6456015
DTXSID
DTXSID4046492
ChEMBL
CHEMBL1567
ChEBI
CHEBI:232546
UNII
LVX8N1UT73
EC Number
638-825-9