4-[[5-アミノ-1-(2,6-ジフルオロベンゾイル)-1H-1,2,4-トリアゾール-3-イル]アミノ]ベンゼンスルホンアミド

Jnj-7706621

HCID 5330790

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 443797-96-4
標準SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
分子式: C15H12F2N6O3S
平均分子量: 394.4 g/mol
単同位体質量: 394.06596568

概要

4-[[5-amino-1-[(2,6-difluorophenyl)-oxomethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is a sulfonamide.

名称と識別子

優先名称: Jnj-7706621
IUPAC: 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
現地名: 4-[[5-アミノ-1-(2,6-ジフルオロベンゾイル)-1H-1,2,4-トリアゾール-3-イル]アミノ]ベンゼンスルホンアミド
英語名: JNJ-7706621
分子式: C15H12F2N6O3S
分子量: 394.36

名称と別名

443797-96-4JNJ-77066214-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamideAurora Kinase/Cdk InhibitorJNJ-77066274GK72DON8DTXSID40416207Benzenesulfonamide, 4-((5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)-4-((5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl)amino)benzenesulfonamideBenzenesulfonamide, 4-[[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]-RefChem:150556DTXCID70367056

名称をさらに表示

4-{[5-アミノ-1-(2,6-ジフルオロベンゾイル)-1H-1,2,4-トリアゾール-3-イル]アミノ}ベンゼン-1-スルホンアミド4-[[5-アミノ-1-(2,6-ジフルオロベンゾイル)-1H-1,2,4-トリアゾール-3-イル]アミノ]ベンゼンスルホンアミドCS-409JNJ-7706621 ，S1249JNJ-7706621 USP/EP/BPJNJ 7706621JNJ-7706621, 10 mM in DMSOJNJ-7706621 JNJ7706621 Aurora Kinase Cdk InhibitorAurora Kinase/Cdk Inhibitor - CAS 443797-96-4 - Calbiochem

1H-1,2,4-TRIAZOLE-3,5-DIAMINE, N3-(4-(AMINOSULFONYL)PHENYL)-1-(2,6-DIFLUOROBENZOYL)-4-((5-AMINO-1-(2,6-DIFLUOROBENZOYL)-1H-(1,2,4)TRIAZOL-3-YL)AMINO)BENZENESULFONAMIDEJNJ77066214-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl)amino)benzenesulfonamide4-[[5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino]benzenesulfonamideRWJ-3872524-({5-Amino-1-[(2,6-Difluorophenyl)carbonyl]-1h-1,2,4-Triazol-3-Yl}amino)benzenesulfonamideMFCD11100270CHEMBL191003

データベース識別子

CAS: 443797-96-4
PubChem CID: 5330790
DTXSID: DTXSID40416207
ChEMBL: CHEMBL191003
ChEBI: CHEBI:94506
UNII: 74GK72DON8
Nikkaji: J2.856.873H

物性

構造計算による物性

XLogP: 2.4
極性表面積: 154 Å²
水素結合供与体数: 3
水素結合受容体数: 10
回転可能結合数: 4
重原子数: 27
形式電荷: 0
複雑度: 630

実験および物理化学的性質

LogP1.87

物理化学的性質

融点: 149 · 149-155℃
沸点: 676.6 · 676.6±65.0 °C(Predicted)
比重(密度): 1.71 · 1.71
貯蔵温度: 2 C · +2C to +8C
溶解性: 15 mg/mlでDMSOに可溶 · 15mg/mlでDMSOに可溶
外見: 白い固体
酸解離定数(Pka): 9.8 · 9.80±0.12(Predicted)
色: White to off-white
InChI: 1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
SMILES: Fc1c(c(ccc1)F)C(=O)N2NC(=NC2=N)Nc3ccc(cc3)[S](=O)(=O)N

安全と法規制

安全データ

wgk: WGK 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明JNJ-7706621 is a dual inhibitor of cyclin-dependent kinases (CDKs) and Aurora kinases. It potently inhibits Cdk1/cyclin B, Cdk2/cyclin A, Cdk2/cyclin E, Cdk3/cyclin E, Cdk4/cyclin D1, Cdk6/cyclin D1, Aurora A, and Aurora B in vitro (IC50s = 9, 4, 3, 58, 253, 175, 11, and 15 nM, respectively). It shows selectivity for these enzymes over a panel of other receptors and kinases, although it exhibits submicromolar inhibition of VEGF and FGF receptors, as well as GSK3β. JNJ-7706621 blocks the growth of a large variety of cancer cell lines (IC50 values range from 112 to 514 nM), with lower potency against normal cells (IC50 values between 3.67 and 5.42 μM). It induces the regression of A375 melanoma human tumor xenografts in mice. JNJ-7706621 is a substrate for the ATP-binding cassette transporter G2, also known as breast cancer resistance protein.

使用JNJ-770662 is a broad spectrum inhibitor of cyclin-dependent kinases and aurora kinases including CDK1/Cyclin B, CDK2/Cyclin A, CDK2/Cyclin E, Aurora-A and Aurora-B. JNJ-770662 has been shown to induce growth suppression and mitotic defects, these results suggest that JNJ-7706621 could be useful for cell cycle analysis and therapy of various cancers, including Ewing''s sarcoma.