基本情報
- CAS
749234-11-5- 標準SMILES
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1- InChIKey
SLPJGDQJLTYWCI-UHFFFAOYSA-N- 分子式
- C9H7Br4N3
- 平均分子量
- 476.79 g/mol
- 単同位体質量
- 472.73735
概要
a protein kinase CK2 inhibitor; structure in first source
名称と識別子
- 優先名称
- 2-dimethylamino-4,5,6,7-tetrabromo-1H-benzimidazole
- IUPAC
- 4,5,6,7-tetrabromo-N,N-dimethyl-1H-benzimidazol-2-amine
- 英語名
- CK2 INHIBITOR II
- 分子式
- C9H7Br4N3
- 分子量
- 476.79
名称と別名
749234-11-52-Dimethylamino-4,5,6,7-tetrabromo-1H-benzimidazoleDMAT cpdRefChem:4713114,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazole636-153-0DMAT4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE4,5,6,7-tetrabroMo-N,N-diMethyl-1H-benzo[d]iMidazol-2-aMine1zoeC9H7br4N3DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE
名称をさらに表示
DMAT >=98% (HPLC)DMAT(CK2 Inhibitor)DMAT, 10 mM in DMSOinhibit,Casein Kinase,DMAT,InhibitorThymidine 3',5'-diphosphate tetrasodiumCASEIN KINASE II INHIBITORCK2 INHIBITOR1H-Benzimidazol-2-amine, 4,5,6,7-tetrabromo-N,N-dimethyl-
MFCD08705322SCHEMBL263870CHEMBL376505casein kinase iiAKOS005137997AS-55791CK2 Inhibitor;Casein kinase II Inhibitor2-Dimethylamino-4,5,6,7-tetrabromobenzimidazole
データベース識別子
- CAS
749234-11-5- PubChem CID
- 5326976
- DTXSID
DTXSID70416119- ChEMBL
CHEMBL376505- EC Number
- 636-153-0
- Nikkaji
- J2.656.511A
物性
構造計算による物性
- XLogP
- 4.7
- 極性表面積
- 31.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 265
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
物理化学的性質
- 融点
- 330 ℃ · >330℃ (Decomposition)
- 沸点
- 497.7 · 497.7±55.0 °C(Predicted)
- 比重(密度)
- 2.41 · 2.410±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 23.85 mg/mL · ≥23.85 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
- 外見
- solid
- 酸解離定数(Pka)
- 4.55 · 4.55±0.30(Predicted)
- 色
- White to off-white
- InChI
- 1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
- InChIKey
- SLPJGDQJLTYWCI-UHFFFAOYSA-N
- SMILES
- CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- WGK 3
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明DMAT is a cell-permeable inhibitor of casein kinase 2 (CK2; IC50 = 0.13 μM). It also inhibits Pim-1, Pim-3, HIPK2, and HIPK3 (IC50s = 0.15, 0.097, 0.37, and 0.59 μM, respectively). DMAT blocks cell growth and induces cell death in cancer cells, both in culture and in mouse xenografts.
使用2-Dimethylamino-4,5,6,7-tetrabromobenzimidazole is a novel powerful and selective inhibitor of protein kinase CK2.
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