기본 정보
- CAS
152121-53-4- 표준 SMILES
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1- InChIKey
BGIYKDUASORTBB-UHFFFAOYSA-N- 분자식
- C20H13FN4O2
- 평균 분자량
- 360.3 g/mol
- 단동위원소 질량
- 360.10225383
개요
PD169316 is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-nitrophenyl, 4-fluorophenyl, and pyridin-4-yl groups, respectively. It is a potent inhibitor of p38 MAP kinase (IC50 = 89 nM). It has a role as an antiviral agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of imidazoles, a member of pyridines, a C-nitro compound and a member of monofluorobenzenes.
이름 및 식별자
- 우선 이름
- PD-169316
- IUPAC
- 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
- 영어명
- PD 169316
- 분자식
- C20H13FN4O2
- 분자량
- 360.34
이름 및 동의어
152121-53-4PD 169316PD-169316PD1693164-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridineGX3Y2V80CVJ1.342.800J2-(4-Nitrophenyl)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazolePD168316Pyridine, 4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)-DTXSID8042684
이름 더 보기
CS-497PD169317PD 169316, >97%PD 169316, >=98%PD169316(hanDMSO)PD169316/PD-169316SB-203580 analogue (1)PD 169316 - CAS 152121-53-4 - Calbiochem4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-iMidazol-4-yl]pyridine
Pyridine, 4-(5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl)-Pyridine, 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]-RefChem:858791DTXCID60226844-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazoleMFCD12405019CHEMBL17331EX-A219
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 87.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 495
물리화학적 성질
- 끓는 점
- 583.1 · 583.1±50.0 °C(Predicted)
- 밀도
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL · DMSO: >10mg/mL
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.09 · 9.09±0.10(Predicted)
- 색상
- 밝은 오렌지색
- InChI
- 1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)
- InChIKey
- BGIYKDUASORTBB-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)-c2nc(-c3ccc(F)cc3)c([nH]2)-c4ccncc4
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 2933399990
- risk_code
- 22-37/38-41
- hazard_code
- Xn
- safety_code
- 26-39
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
응용 분야
개요p38 is a member of the mitogen-activated protein kinase (MAPK) superfamily of enzymes that play an important role in signal transduction. PD 169316 is a selective inhibitor of p38 MAPK. It inhibits p38 MAPK with an IC50 of 89 nM, whereas the IC50s are >100-fold higher for extracellular signal-regulated kinase (ERK) and >1,000-fold higher for protein kinase A (PKA) and PKCα. PD 169316 inhibits apoptosis of neuronal and non-neuronal cells deprived of specific trophic factors such as potassium or nerve growth factor.
용도PD 169316 is a highly selective, potent inhibitor of p38 MAP kinase. PD 169316 inhibits transforming growth factor β-induced Smad signaling in human ovarian cancer cells. PD 169316 acts as an an endogenous suppressor of apoptosis by mimicking CD9, a membrane tetraspanin. Studies show that PD 169316 reduces myocardial ischemia/reperfusion induced voltage-dependent anion channel(VDAC) phosphorylation
일반 설명PD 169316 is a pyridinyl imidazole compound. It is a potential inhibitor of p38 mitogen-activated protein kinases. It also inhibits signalling transforming growth factor β (TGFβ), particularly in human ovarian cancer cells.
공급사100 곳
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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