기본 정보
- CAS
383432-38-0- 표준 SMILES
COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1- InChIKey
LLVZBTWPGQVVLW-SNAWJCMRSA-N- 분자식
- C27H27N5O3
- 평균 분자량
- 469.5 g/mol
- 단동위원소 질량
- 469.21138974
개요
CP-724714 is a 2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide in which the double bond adopts a trans-configuration. It is a potent inhibitor of HER2/ErbB2 (IC50 = 10 nM) and exhibits anti-cancer activity. It has a role as an antineoplastic agent, a hepatotoxic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an apoptosis inducer.
이름 및 식별자
- 우선 이름
- Cp-724714
- IUPAC
- 2-methoxy-N-[(E)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]acetamide
- 영어명
- 2-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide
- 분자식
- C27H27N5O3
- 분자량
- 469.54
이름 및 동의어
CP-724714383432-38-0CP-724,714I05QZ0S4V32-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide2-Methoxy-N-((2E)-3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propen-1-yl)acetamideCHEBI:167658DTXSID401026009Acetamide, 2-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propen-1-yl)-2-methoxy-N-[(2E)-3-[4-({3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)quinazolin-6-yl]prop-2-en-1-yl]acetamide2-methoxy-N-((2E)-3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)prop-2-en-1-yl)acetamide2-methoxy-N-((E)-3-(4-((3-methyl-4-(6-methylpyridin-3-yl)oxyphenyl)amino)quinazolin-6-yl)prop-2-enyl)acetamide
이름 더 보기
714CP724CP-724CP 724CS-2306CP-724714（b）CP 724714 NEWCP-724714, 10 mM in DMSOCP-724714 (E-Double bond)
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 98.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 692
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 687.3 · 687.3±55.0 °C(Predicted)
- 밀도
- 1.251 · 1.251
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 3 mg/ml; · DMF: 3 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 3 mg/ml; Ethanol: 2 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 13.95 · 13.95±0.46(Predicted)
- 색상
- Light yellow to yellow
- InChIKey
- LLVZBTWPGQVVLW-SNAWJCMRSA-N
- SMILES
- COCC(NC/C=C/C1=CC=C(N=CN=C2NC3=CC=C(OC4=CC=C(C)N=C4)C(C)=C3)C2=C1)=O
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
개요CP 724,714 is a selective inhibitor of HER2/ErbB2 with an IC50 value of 10 nM. It demonstrates greater than 640-fold selectivity against EGFR, InsR, IRG-1R, PDGFR, VEGFR2, Abl, Src, and c-Met. CP 724,714 has been shown to inhibit the proliferation of ErbB2-amplified cells, including BT474 and SK-BR-3 with IC50 values of 0.25 and 0.95 μM, respectively. It also demonstrates antitumor activity in various human tumor xenograft models. However, CP 724,714 was discontinued from clinical development due to hepatotoxicity caused by its ability to inhibit hepatic efflux transporters at low micromolar concentrations.
용도CP 724714 is a HER-2 tyrosine kinase inhibitor used in tumor treatments for HER2 positive solid tumors.
상·하류 제품 정보
상류 원료
공급사57 곳
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
江苏艾康生物医药研发有限公司
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