4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 3557
• 分子式: C17H12N4
• 平均质量: 272.30398
• 单一同位素质量: 272.1061964
• SMILES: c1(c(n[nH]c1)c1ncccc1)c1c2c(ncc1)cccc2
• Canonical SMILES: c1ccc(nc1)c1n[nH]cc1c1ccnc2c1cccc2
• InChI: InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
• InChIKey: IBCXZJCWDGCXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
• 别名: 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline; 4-(3-Pyridin-2-yl)-1H-pyrazol-4-ylquinoline; 4-[3-(2-pyridinyl)-1H-pyrazol-4-yl]-quinoline; HTS 466284; Transforming Growth Factor-β Type I Receptor Kinase Inhibitor; LY-364947; LY364947

登记号

• CAS号: 396129-53-6
• MDL号: MFCD00800758
• PubChem SID: 24724526; 160966995; 46505424
• PubChem CID: 447966

理论计算性质

JChem

• Acid pKa: 14.328872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2769015
• LogD (pH = 7.4): 3.2834787
• Log P: 3.2835634
• 摩尔折射率: 81.0382 cm^3
• 极化性: 35.00989 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -4.0
• 溶解度: 2.73e-02 g/l

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL; H2O: <2 mg/mL
• 外观: tan solid
• 熔点: >230°C(dec); 230(dec.)°C

安全信息

• 保存注意事项: Toxic/Irritant/Air Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38-50/53
• 安全公开号: 26-45-60-61
• TSCA收录: false
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335-H400
• GHS警示性声明: P261-P273-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Smad; TGF-beta
• 相关基因信息: human ... TGFBR1(7046)

产品相关信息

• 纯度: ≥98% (HPLC); 97%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C17H12N4

详细说明

DrugBank - DB03921

Drug information: experimental

Sigma Aldrich - L6293

Biochem/physiol Actions
LY-364947 is a selective, ATP-competitive inhibitor of Transforming Growth Factor-β Type I receptor kinase (TGF-β RI, ALK5) with IC50 = 59 nM. It is much less potent at related kinases, with IC50 = 400 nM for TGF-β RII and IC50 = 1400 nM for mixed lineage kinase-7 (MLK-7), a kinase in the MAP kinase signal pathway and closely related to TGF-β RII. LY-364947 inhibits TGF-β-dependent cellular growth (IC50 = 81 nM) in NIH 3T3 mouse fibroblasts.