Bradanicline

HCID 25147644

기본 정보

CAS: 639489-84-2
표준 SMILES: O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-GHTZIAJQSA-N
분자식: C22H23N3O2
평균 분자량: 361.4 g/mol
단동위원소 질량: 361.17902698

개요

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.

이름 및 식별자

우선 이름: Bradanicline
IUPAC: N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
영어명: TC 5619
분자식: C22H23N3O2
분자량: 361.44

이름 및 동의어

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]

이름 더 보기

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]-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 58.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 27
형식 전하: 0
복잡도: 534

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 592.3 · 592.3±35.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 25 mg/mL · DMSO : 25 mg/mL (69.17 mM; ultrasonic and warming and heat to 60°C)
물리적 상태: Solid
산도 계수 (pKa): 13.37 · 13.37±0.40(Predicted)
색상: White to off-white

화학 및 산업

약리 정보

Mechanism of Action · 1건

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.