CAS 248281-84-7 Laquinimod (HCID 54677946)

部分構造検索類似構造を探す

基本情報

CAS: 248281-84-7
標準SMILES: CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
分子式: C19H17ClN2O3
平均分子量: 356.8 g/mol
単同位体質量: 356.0927701

概要

Laquinimod is an aromatic amide.

名称と識別子

優先名称: Laquinimod
IUPAC: 5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
現地名: ラキニモド
英語名: CIVENTICHEM CV-4057
分子式: C19H17ClN2O3
分子量: 356.8

名称と別名

Laquinimod248281-84-75-CHLORO-N-ETHYL-4-HYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDEABR-215062908SY76S4GABR215062TV-5600 FREE ACIDABR-215062 FREE ACIDDTXSID30179536laquinimodumRefChem:152363DTXCID90102027

名称をさらに表示

ラキニモド5-クロロ-1,2-ジヒドロ-N-エチル-4-ヒドロキシ-1-メチル-2-オキソ-N-フェニル-3-キノリンカルボアミド5-クロロ-N-エチル-4-ヒドロキシ-1-メチル-2-オキソ-N-フェニル-1,2-ジヒドロキノリン-3-カルボキサミドLAQCS-82CIVENTICHEMoro-N-ethyL-2-oxo-N-phenyLLaquinimod, >=98%ine-3-carboxamide

N07XX10ABR 215062Laquinimod [INN]5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamideMFCD086898593-Quinolinecarboxamide, 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-s2787Lanquinimod

データベース識別子

CAS: 248281-84-7
PubChem CID

物性

構造計算による物性

XLogP: 3.7
極性表面積: 60.9 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 25
形式電荷: 0
複雑度: 571

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 201 °C · 201 °C (decomp)
沸点: 484.8 · 484.8±45.0 °C(Predicted)
比重(密度): 1.395 · 1.395±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSOに可溶 (>25 mg/ml)
外見: 個体
酸解離定数(Pka): 4.5 · 4.50±1.00(Predicted)
色: オフホワイト
安定性: 2 · 購入日から2年間安定です。この DMSO 溶液は、-20°C で 3 か月間保存できます。
InChI: 1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
SMILES: OC(C1=C(C=CC=C1N(C2=O)C)Cl)=C2C(N(C3=CC=CC=C3)CC)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P263, P264, P270, P271, P280, P301+P316, P301+P317, P304+P340, P317, P318, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 3 (50%)

安全データ

wgk: WGK 1
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Carc. 2Repr. 2STOT RE 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

ATC Code · 2 件

N - Nervous system

QN - Nervous system

Metabolism/Metabolites · 2 件

Hepatic. Cytochrome P450 3A4 is the major enzyme responsible for the metabolism of laquinimod.

Laquinimod has known human metabolites that include 5-chloro-N-ethyl-4,6-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, 5-chloro-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, 5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide, 5-chloro-N-ethyl-4,7-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, 5-chloro-N-ethyl-4,8-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, and 5-chloro-N-ethyl-4-hydroxy-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide.