기본 정보
- CAS
171179-06-9- 표준 SMILES
CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1- InChIKey
KFHMLBXBRCITHF-UHFFFAOYSA-N- 분자식
- C14H12BrN5
- 평균 분자량
- 330.18 g/mol
- 단동위원소 질량
- 329.02761
이름 및 식별자
- 우선 이름
- Pd 158780
- IUPAC
- 4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
- 영어명
- PD158780
- 분자식
- C14H12BrN5
- 분자량
- 330.18
이름 및 동의어
pd 158780PD-158780DTXSID20274443RefChem:858796DTXCID90225922171179-06-9PD158780N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamineN4-(3-Bromophenyl)-N6-methyl-pyrido[3,4-d]pyrimidine-4,6-diamineMFCD00942160CHEMBL53753
이름 더 보기
PD 158780 solutionInSolution? PD 158780PD158780, 10 mM in DMSOPD 158780 - CAS 171179-06-9 - CalbiochemPD 158780, ErbB receptor tyrosine kinase inhibitorInSolution PD 158780 - CAS 171179-06-9 - CalbiochemN4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]-4,6-pyrimidinediaminePyrido[3,4-d]pyriMidine-4,6-diaMine,N4-(3-broMophenyl)-N6-Methyl-
CHEBI:928434-(3-bromoanilino)-6-methylaminopyrido[3,4-d]pyrimidine4-[(3-bromophenyl)amino]-6-(methylamino)pyrido[3,4-d]pyrimidine4-(3-bromoanilino)-6-(methylamino)pyrido[3,4-d]pyrimidineN(4)-(3-bromophenyl)-N(6)-methylpyrido[3,4-d]pyrimidine-4,6-diamineC14H12BrN5AC1L1IRVN4-(3-Bromophenyl)-N6-methylpyrido(3,4-d)pyrimidine-4,6-diamine
데이터베이스 식별자
- CAS
171179-06-9- PubChem CID
- 4707
- DTXSID
DTXSID20274443- ChEMBL
CHEMBL53753- ChEBI
CHEBI:92843- EC Number
- 683-576-1
- Nikkaji
- J746.179H
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 62.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 316
물리화학적 성질
- 녹는점
- 174 to · 174.0 to 178.0 °C
- 끓는 점
- 499.6 · 499.6±45.0 °C(Predicted)
- 밀도
- 1.611 · 1.611±0.06 g/cm3 (20 ºC 760 Torr)
- 저장 조건
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 용해도
- 20 mg/mL · DMSO: ≥20mg/mL
- 물리적 상태
- 노란색 고체
- 산도 계수 (pKa)
- 5.8 · 5.80±0.30(Predicted)
- 색상
- 노란색
- InChI
- 1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
- InChIKey
- KFHMLBXBRCITHF-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 2
- HS 번호
- 2912.49.2600
- risk_code
- 22
- hazard_code
- Xn
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도PD 158780 is a potent tyrosine kinase inhibitor of the epidermal growth factor receptor and has been shown to delay substantial growth of tumors in vivo tumor models.
일반 설명A potent inhibitor of the EGFR tyrosine kinase activity (8 pM). Also inhibits heregulin-stimulated autophosphorylation in SK-BR-3 (IC50 =49 nM) and MDA-MB-453 (IC50 = 52 nM) breast carcinomas. The inhibition is competitive and results from binding of the inhibitor at the ATP site of the enzymes. Inhibits the LPA-stimulated MAP kinase kinase 1/2 (MKK1/2) activation and EGFR tyrosine phosphorylation in HeLa and NIH3T3 cells.
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