エペレゾリド

Eperezolid

HCID 73214

基本情報

CAS: 165800-04-4
標準SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: SIMWTRCFFSTNMG-AWEZNQCLSA-N
分子式: C18H23FN4O5
平均分子量: 394.4 g/mol
単同位体質量: 394.16524806

概要

Eperezolid is a small molecule drug. The usage of the INN stem '-zolid' in the name indicates that Eperezolid is a oxazolidinone antibacterial. Eperezolid has a monoisotopic molecular weight of 394.17 Da.

名称と識別子

優先名称: Eperezolid
IUPAC: N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
現地名: エペレゾリド
英語名: eperezolid
分子式: C18H23FN4O5
分子量: 394.4

名称と別名

Eperezolid165800-04-4U-100592EperezolidaEperezolideC460ZSU1OWN-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamideU-100,592DTXSID50168028N-((3-(3-fluoro-4-(N-1-(4-hydroxyacetyl)piperazinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamideeperezolidumN-(((5S)-3-(3-fluoro-4-(4-(2-hydroxyacetyl)piperazin-1-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamide

名称をさらに表示

エペレゾリドU 100592Eperezolid-d3Eperezolid (PNU-100592Eperezolid, 10 mM in DMSOPNU100592PNU100592Bacterial,PNU100592,Inhibitor,inhibit,Eperezolid,PNU 100592,Antibiotic(S)-N-[[3-[3-Fluoro-4-[4-(hydroxyacetyl)-1-piperazinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide

RefChem:921005DTXCID3090519PNU-100592PNU 100592(S)-N-((3-(3-fluoro-4-(4-(2-hydroxyacetyl)piperazin-1-yl)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamideAcetamide, N-((3-(3-fluoro-4-(4-(hydroxyacetyl)-1-piperazinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-, (S)-Acetamide, N-((3-(3-fluoro-4-(4-(hydroxyacetyl)-1-piperazynyl)phenyl)- 2-oxo-5-oxazolidinyl)methyl)-, (S)-N-(((S)-3-(3-fluoro-4-(4-glycoloyl-1-piperazinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide

データベース識別子

CAS: 165800-04-4
PubChem CID: 73214
DTXSID: DTXSID50168028
ChEMBL: CHEMBL47955
UNII: C460ZSU1OW
Nikkaji: J709.721B

物性

構造計算による物性

XLogP: -0.3
極性表面積: 102 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 28
形式電荷: 0
複雑度: 599

物理化学的性質

融点: 174 · 174-176℃
沸点: 701.2 · 701.2±60.0 °C(Predicted)
比重(密度): 1.37 · 1.370±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: 2 O; · insoluble in EtOH; insoluble in H2O; ≥14.05 mg/mL in DMSO
外見: Powder
酸解離定数(Pka): 13.84 · 13.84±0.10(Predicted)
色: White to off-white
InChI: InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/m0/s1
InChIKey: SIMWTRCFFSTNMG-AWEZNQCLSA-N
SMILES: C(NC[C@@H]1OC(=O)N(C2=CC=C(N3CCN(C(CO)=O)CC3)C(F)=C2)C1)(=O)C

化学と産業

薬理情報

MeSH Pharmacological ClassificationSubstances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.