CAS 500355-52-2 Mk-0873 (HCID 9919680)

部分構造検索類似構造を探す

基本情報

CAS: 500355-52-2
標準SMILES: O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIKey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
分子式: C25H18N4O3
平均分子量: 422.4 g/mol
単同位体質量: 422.13789044

概要

MK-0873 has been used in trials studying the treatment of Rheumatoid Arthritis.

名称と識別子

優先名称: Mk-0873
IUPAC: N-cyclopropyl-1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
英語名: MK0873
分子式: C25H18N4O3
分子量: 422.44

名称と別名

MK-0873500355-52-2MK0873K4KAC9XCCOMK 0873N-Cyclopropyl-1-(3-((1-oxidopyridin-3-yl)ethynyl)phenyl)-1,4-dihydro(1,8)naphthyridin-4-one-3-carboxamide1,8-Naphthyridine-3-carboxamide, N-cyclopropyl-1,4-dihydro-1-(3-((1-oxido-3-pyridinyl)ethynyl)phenyl)-4-oxo-N-cyclopropyl-1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamideDTXSID80198191N-cyclopropyl-1-(3-(2-(1-oxidopyridin-1-ium-3-yl)ethynyl)phenyl)-4-oxo-1,8-naphthyridine-3-carboxamideRefChem:159180DTXCID10120682

名称をさらに表示

1,8-Naphthyridine-3-carboxamide,N-cyclopropyl-1,4-dihydro-1-[3-[(1-oxido-3-pyridinyl)ethynyl]phenyl]-4-oxo-

3-(2-(3-(3-(cyclopropylcarbamoyl)-4-oxo-1,4-dihydro-1,8-naphthyridin-1-yl)phenyl)ethynyl)pyridin-1-ium-1-olateUNII-K4KAC9XCCOCHEMBL485629N-Cyclopropyl-1,4-dihydro-1-[3-[2-(1-oxido-3-pyridinyl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamideJJWKQXNHYDJXKF-UHFFFAOYSA-N1,8-NAPHTHYRIDINE-3-CARBOXAMIDE, N-CYCLOPROPYL-1,4-DIHYDRO-1-[3-[2-(1-OXIDO-3-PYRIDINYL)ETHYNYL]PHENYL]-4-OXO-GTPL9853SCHEMBL4950462

物性

構造計算による物性

XLogP: 2.5
極性表面積: 87.8 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: 5
重原子数: 32
形式電荷: 0
複雑度: 839

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

沸点: 772.1 · 772.1±60.0 °C(Predicted)
比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
酸解離定数(Pka): 11.61 · 11.61±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P319, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 35 reports by companies from 1 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 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

薬理情報

MeSH Pharmacological ClassificationCompounds that specifically inhibit PHOSPHODIESTERASE 4.

サプライヤー7 社

BOC Sciences1-631-485-4226; 16314854226 · [email protected]

上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]

苏州美石生物科技有限公司1173954148q · [email protected]

上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]

TargetMol中国（陶术生物）15002134094 · [email protected]

化合物ノート

読み込み中…

Mk-0873