基本情報
- CAS
171179-06-9- 標準SMILES
CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1- InChIKey
KFHMLBXBRCITHF-UHFFFAOYSA-N- 分子式
- C14H12BrN5
- 平均分子量
- 330.18 g/mol
- 単同位体質量
- 329.02761
名称と識別子
- 優先名称
- Pd 158780
- IUPAC
- 4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
- 現地名
- PD158780
- 英語名
- PD158780
- 分子式
- C14H12BrN5
- 分子量
- 330.18
名称と別名
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
名称をさらに表示
N4-(3-ブロモフェニル)-N6-メチルピリド[3,4-d]ピリミジン-4,6-ジアミン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
データベース識別子
- CAS
171179-06-9- PubChem CID
- 4707
- DTXSID
DTXSID20274443- ChEMBL
CHEMBL53753- ChEBI
CHEBI:92843- EC Number
- 683-576-1
- Nikkaji
- J746.179H
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 62.7 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 316
物理化学的性質
- 融点
- 174 to · 174.0 to 178.0 °C
- 沸点
- 499.6 · 499.6±45.0 °C(Predicted)
- 比重(密度)
- 1.611 · 1.611±0.06 g/cm3 (20 ºC 760 Torr)
- 貯蔵温度
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 溶解性
- 20 mg/mL以上 · DMSO：20mg/mL以上
- 外見
- 黄色の固体
- 酸解離定数(Pka)
- 5.8 · 5.80±0.30(Predicted)
- 色
- 黄色
- 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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- WGK 2
- hs_code
- 2912.49.2600
- risk_code
- 22
- hazard_code
- Xn
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
使用PD 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.
一般的な説明A 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.
上流・下流製品情報
上流原料
サプライヤー57 社
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
関連反応
7 件
化合物ノート
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