ブラダニクリン

Bradanicline

HCID 25147644

基本情報

CAS: 639489-84-2
標準SMILES: O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-GHTZIAJQSA-N
分子式: C22H23N3O2
平均分子量: 361.4 g/mol
単同位体質量: 361.17902698

概要

Bradanicline, a novel small molecule that modulates the activity of the neuronal nicotinic receptor (NNR) subtype known as alpha7(α7). Bradanicline belongs to a new class of drugs for the treatment of central nervous system diseases and disorders.

名称と識別子

優先名称: Bradanicline
IUPAC: N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
現地名: ブラダニクリン
英語名: TC 5619
分子式: C22H23N3O2
分子量: 361.44

名称と別名

Bradanicline639489-84-2TC-5619BradaniclinaTC 5619ATA-101Bradanicline [USAN:INN]N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamideBRADANICLINE [INN]BRADANICLINE [USAN]UM3821998KBRADANICLINE [WHO-DD]

名称をさらに表示

ブラダニクリンBradanicline (TC-5619)N-((2S,3R)-2-(pyridin-3-ylmethyl)quinuclidin-3-yl)benzofuran-2-carboxamide

ATA101DTXSID402137782-Benzofurancarboxamide, N-((2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo(2.2.2)oct-3-yl)-compound 7a [PMID 23126648]compound 7a (PMID 23126648)N-[(2S,3R)-2-[(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamidebradaniclinum2-Benzofurancarboxamide, N-[(2S,3R)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]-

データベース識別子

CAS: 639489-84-2
PubChem CID: 25147644
DTXSID: DTXSID40213778
ChEMBL: CHEMBL1258006
UNII: UM3821998K
Nikkaji: J3.283.372A

物性

構造計算による物性

XLogP: 3.5
極性表面積: 58.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 27
形式電荷: 0
複雑度: 534

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: 592.3 · 592.3±35.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: 25 mg/mL · DMSO : 25 mg/mL (69.17 mM; ultrasonic and warming and heat to 60°C)
外見: Solid
酸解離定数(Pka): 13.37 · 13.37±0.40(Predicted)
色: White to off-white

化学と産業

薬理情報

Mechanism of Action · 1 件

Bradanicline, a novel small molecule that modulates the activity of the neuronal nicotinic receptor (NNR) subtype known as alpha7(α7). The α7 NNR is associated with a variety of biological functions. In particular, the α7 NNR has been shown in animal studies to be an essential regulator of both inflammation arising from injury or infection and cognitive functions. α7 NNR plays a role in protecting neuronal cells from deterioration and death, a process known as neuroprotection.