기본 정보
- CAS
194423-06-8- 표준 SMILES
CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1- InChIKey
BTYYWOYVBXILOJ-UHFFFAOYSA-N- 분자식
- C18H13BrN4O
- 평균 분자량
- 381.2 g/mol
- 단동위원소 질량
- 380.02727314
개요
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a secondary carboxamide, a member of bromobenzenes, a member of quinazolines and a ynamide.
이름 및 식별자
- 우선 이름
- N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
- IUPAC
- N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
- 영어명
- 2-ButynaMide, N-[4-[(3-broMophenyl)aMino]-6-quinazolinyl]-
- 분자식
- C18H13BrN4O
- 분자량
- 381.23
이름 및 동의어
194423-06-8cl-387785N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamideEKB-785WAY-EKI-785B4W27J1Z8BDTXSID4012365392-Butynamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-Butynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamideN-[4-[(3-bromophenyl)amino]-6-quinazolinyl)-2-butynamideN-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide
이름 더 보기
785CL-387CS-1630EKB 785-387785CL-38875WAY-EKI 785CL-387785, >=98%EKI-785 CL-38875
RefChem:926802DTXCID301631306EKI-785N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamideN-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamideMFCD02179194CL-387,785CL-387785 (EKI-785)
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 66.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 514
물리화학적 성질
- 녹는점
- 276 °C · 276 °C
- 밀도
- 1.577 · 1.577±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- 용해도
- 2 O; · insoluble in EtOH; insoluble in H2O; ≥16.85 mg/mL in DMSO
- 산도 계수 (pKa)
- 9.84 · 9.84±0.43(Predicted)
- 물리적 상태
- 회백색 내지 황색 고체.
- 색상
- White to Orange to Green
- InChI
- 1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
- InChIKey
- BTYYWOYVBXILOJ-UHFFFAOYSA-N
- SMILES
- Brc1cc(ccc1)Nc2ncnc3c2cc(cc3)NC(=O)C#CC
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 1
- HS 번호
- 2933.59.5300
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationAgents that inhibit PROTEIN KINASES.
응용 분야
개요Overactivity of epidermal growth factor receptor (EGFR) tyrosine kinase activity has been associated with a number of cancers. CL 387,785 is a potent, irreversible inhibitor of EGFR kinase activity (IC50 = 370 pM). It blocks EGF-stimulated autophosphorylation of receptors in cells (IC50 = 5 nM) and halts cell cycling in cells that overexpress EGFR or c-ErbB2 (IC50s = 31-125 nM). CL 387,785 profoundly blocks the growth of EGFR-overexpressing tumors in nude mice when given orally at 80 mg/kg/day for 10 days.
용도CL-387785 (EKI-785) is an irreversible and selective EGFR inhibitor showing activity against mutations of the receptor. Potential therapeutic against various type of cancer, including lung cancer.
상·하류 제품 정보
상류 원료
공급사76 곳
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
관련 반응
10건
화합물 노트
불러오는 중…