チルホスチンAG 1478

N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine

HCID 2051CAS 153436-53-4

基本情報

標準SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
分子式: C16H14ClN3O2
平均分子量: 315.75 g/mol
単同位体質量: 315.07745437

概要

Tyrphostin AG 1478 is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as a geroprotector, an antiviral agent, an antineoplastic agent and an epidermal growth factor receptor antagonist. It is an aromatic ether, a member of quinazolines and a member of monochlorobenzenes.

名称と識別子

優先名称: N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
IUPAC: N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
現地名: チルホスチンAG 1478
英語名: Ag 1478 hydrochloride
分子式: C16H14ClN3O2
分子量: 315.75

名称と別名

153436-53-4AG-14784-Quinazolinamine, N-(3-chlorophenyl)-6,7-dimethoxy-N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamineAG-1478 free baseSUH0SEZ9HYNSC-693255(3-Chlorophenyl)(6,7-dimethoxyquinazolin-4-yl)amineRefChem:389357Tyrphostin AG 1478N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine175178-82-2

名称をさらに表示

チルホスチンAG 1478N-(3-クロロフェニル)-6,7-ジメトキシ-4-キナゾリンアミンN-(3-クロロフェニル)-6,7-ジメトキシキナゾリン-4-アミン HCLN-(3-クロロフェニル)-6,7-ジメトキシキナゾリン-4-アミンN-(6,7-ジメトキシキナゾリン-4-イル)-3-クロロアニリン-1478)AG1478HClNSC 693255AG-1478, >98%AG-1478 AG1478AG-1478 (NSC-693255)-1478 (Tyrphostin AgAg 1478 hydrochlorideAG-1478, 10 mM in DMSO

Tyrphostin AG-1478AG 14784-(3-Chloroanilino)-6,7-dimethoxyquinazolineAG1478tyrphostin AG1478MFCD00270914AG-1478 (Tyrphostin AG-1478)DTXSID0051447

データベース識別子

CAS: 153436-53-4
PubChem CID: 2051
DTXSID: DTXSID0051447
ChEMBL: CHEMBL7917
ChEBI: CHEBI:75404
UNII: SUH0SEZ9HY
EC Number: 640-463-1
Nikkaji: J864.152H

物性

構造計算による物性

XLogP: 4
極性表面積: 56.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 360

実験および物理化学的性質

LogP3.51

Collision Cross Section177.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0051447]

物理化学的性質

融点: 247 °C · 247 °C(dec.)
沸点: 458.5 · 458.5±45.0 °C(Predicted)
比重(密度): 1.337 · 1.337
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: 2 O; · insoluble in H2O; ≥15.8 mg/mL in DMSO; ≥2.38 mg/mL in EtOH with gentle warming
酸解離定数(Pka): 5.54 · 5.54±0.30(Predicted)
外見: 白色から淡黄色の固体。
色: Light orange to Yellow to Green

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

rtecs: VA0953000
hs_code: 29339900

化学と産業

薬理情報

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.

応用分野

使用A highly potent and specific EGFR tyrosine kinase inhibitor with an IC50 of 3 nM.

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