Gantacurium

HCID 10102486CAS 758669-50-0

基本情報

標準SMILES: COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2
InChIKey: ZQLDXCSTJFLRPY-RWBXLJKRSA-N
分子式: C53H69ClN2O14+2
平均分子量: 993.6 g/mol
単同位体質量: 992.44263541

概要

Gantacurium chloride is a new, investigational, non-depolarizing ultra-short acting neuromuscular blocker. It is being developed by Avera Pharmaceuticals.

名称と識別子

優先名称: Gantacurium
IUPAC: 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate

名称と別名

GantacuriumGantacurium ionGantacurium cationN9VK9ZO25E758669-50-0DTXSID902267724-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate4-O-(3-((1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl) 1-O-(3-((1R,2S)-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl) (Z)-2-chlorobut-2-enedioateRefChem:142620DTXCID20149263UNII-N9VK9ZO25ESCHEMBL2606283

名称をさらに表示

CHEMBL1182997SCHEMBL29385798ZQLDXCSTJFLRPY-RWBXLJKRSA-NDB05710NS00073673Q27284755(1R,2S)-2-(3-{[(2Z)-2-Chloro-4-{3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-2-ium-2(1H)-yl]propoxy}-4-oxobut-2-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

データベース識別子

CAS: 758669-50-0
PubChem CID: 10102486
DTXSID: DTXSID90226772
ChEMBL: CHEMBL1182997
UNII: N9VK9ZO25E
Nikkaji: J1.345.757C、J2.460.188I

物性

構造計算による物性

XLogP: 8.3
極性表面積: 145 Å²
水素結合供与体数: 0
水素結合受容体数: 14
回転可能結合数: 25
重原子数: 70
形式電荷: 2
複雑度: 1,640

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

化学と産業

薬理情報

Pharmacodynamics · 1 件

Gantacurium chloride administered to anesthetized and ventilated healthy volunteers, caused dose dependent transient decrease in arterial blood pressure, mild histamine release at higher doses and no consistent changes in pulmonary compliance.

Biological Half-Life3.09±0.21 minutes

Metabolism/MetabolitesThe pharmacokinetic parameters are consistent with in situ rapid inactivation by plasma cysteine.