CAS 1219707-39-7 Delpazolid (HCID 44205191)

基本情報

CAS: 1219707-39-7
標準SMILES: CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1
InChIKey: QLUWQAFDTNAYPN-LLVKDONJSA-N
分子式: C14H17FN4O3
平均分子量: 308.31 g/mol
単同位体質量: 308.12846858

概要

Delpazolid (LCB01-0371) is under investigation in clinical trial NCT01554995 (A Clinical Study, Randomized, Double-blind, Placebo-controlled, Single Dose Study).

名称と識別子

優先名称: Delpazolid
IUPAC: (5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
英語名: Delpazolid
分子式: C14H17FN4O3
分子量: 308.31

名称と別名

Delpazolid1219707-39-7LCB01-0371LCB-01-0371LCB-01037143EP6XV33E(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one(5R)-3-(3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4(1H)-yl)phenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one(5R)-3-(3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl)-5-(hydroxymethyl)oxazolidin-2-one2-Oxazolidinone, 3-(4-(5,6-dihydro-1-methyl-1,2,4-triazin-4(1H)-yl)-3-fluorophenyl)-5-(hydroxymethyl)-, (5R)-(5R)-3-[3-Fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4(1H)-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one

名称をさらに表示

CS-2617Delpazolid, 10 mM in DMSOAntibiotic,Delpazolid,inhibit,Bacterial,InhibitorLCB 01-0371LCB010371LCB 010371(5R)-3-[4-(5,6-Dihydro-1-methyl-1,2,4-triazin-4(1H)-yl)-3-fluorophenyl]-5-(hydroxymethyl)-2-oxazolidinone2-Oxazolidinone, 3-[4-(5,6-dihydro-1-methyl-1,2,4-triazin-4(1H)-yl)-3-fluorophenyl]-5-(hydroxymethyl)-, (5R)-

物性

構造計算による物性

XLogP: 0.6
極性表面積: 68.6 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 450

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: 481.8 · 481.8±55.0 °C(Predicted)
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: 30 · DMSO:30.0(Max Conc. mg/mL);97.3(Max Conc. mM)
外見: A crystalline solid
酸解離定数(Pka): 14.05 · 14.05±0.10(Predicted)
色: White to off-white

安全と法規制

安全データ

注意喚起語: 警告
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 Classification · 2 件

Compounds which inhibit the synthesis of proteins. They are usually ANTI-BACTERIAL AGENTS or toxins. Mechanism of the action of inhibition includes the interruption of peptide-chain elongation, the blocking the A site of ribosomes, the misreading of the genetic code or the prevention of the attachment of oligosaccharide side chains to glycoproteins.

Substances that inhibit the growth or reproduction of BACTERIA.

応用分野 · 1 件

説明Delpazolid is an oxazolidinone antibiotic. It is active against a wide range of Gram-positive bacterial clinical isolates, including resistant strains of several species, such as methicillin-resistant S. aureus (MRSA), methicillin-resistant coagulase-negative staphylococci (MRCNS), and penicillin-resistant S. pneumoniae (MICs = 0.125-4 μg/ml). Delpazolid increases survival in mouse models of systemic MRSA, E. faecalis, S. pneumoniae, and H. influenzae infection (ED50s = 2.96, 4.53, 2.28, and 9.96 mg/kg, respectively).

上流・下流製品情報

上流原料

ethyl (3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4(1H)-yl)phenyl)carbamate(WXG00214)2-fluoro-N-(2-(1-methylhydrazinyl)ethyl)-4-nitroaniline(WXG00212)3-Fluoro-4-(1-methyl-5,6-dihydro-1H-[1,2,4]triazin-4-yl)-phenylamine(WXG00213)1334167-59-7 4-(2-fluoro-4-nitrophenyl)-1-methyl-1,4,5,6-tetrahydro-1,2,4-triazine

化合物ノート

読み込み中…

Delpazolid