Idalopirdine

HCID 21071390

기본 정보

CAS: 467459-31-0
표준 SMILES: Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
분자식: C20H19F5N2O
평균 분자량: 398.4 g/mol
단동위원소 질량: 398.14175404

개요

SGS518, a novel antagonist for the 5HT6 subtype of the serotonin receptor, is being developed as a treatment for Cognitive Impairment Associated with Schizophrenia (CIAS).

이름 및 식별자

우선 이름: Idalopirdine
IUPAC: 2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
영어명: 1H-Indole-3-ethanaMine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]Methyl]-
분자식: C20H19F5N2O
분자량: 398.37

이름 및 동의어

Idalopirdine467459-31-0Lu AE58054LU-AE5805459WCJ0YNWM2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamineIdalopirdinaSGS518LU AE-58054LU-AE-58054LY483518LY-483518

이름 더 보기

LU AE58084LU AE58054(Idalopirdine)Idalopirdine(Lu-AE-58054)idalopirdine, 10 mM in DMSOLU AE 58054LU AE58054 HYDROCHLORIDELU AE 58054 HYDROCHLORIDEN-[2-(6-Fluoro-1H-indol-3-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxy)benzylamine6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]-1H-Indole-3-ethanamine

DTXSID201026015LuAE58054idalopirdinum2-(6-fluoro-1H-indol-3-yl)-N-((3-(2,2,3,3-tetrafluoropropoxy)phenyl)methyl)ethanamineRefChem:789662DTXCID30867143(2-(6-fluoro-1H-indol-3-yl)ethyl)(((3-(2,2,3,3-tetrafluoropropoxy)phenyl)methyl))amine813-768-4

데이터베이스 식별자

CAS: 467459-31-0
PubChem CID: 21071390
DTXSID: DTXSID201026015
ChEMBL: CHEMBL3286580
UNII: 59WCJ0YNWM
EC Number: 813-768-4
Nikkaji: J3.340.809I

물성

구조 계산 물성

XLogP: 5
극성 표면적: 37.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 28
형식 전하: 0
복잡도: 482

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 500.9 · 500.9±50.0 °C(Predicted)
밀도: 1.309 · 1.309±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 25 ℃: · 25℃: DMSO
물리적 상태: 가루
산도 계수 (pKa): 16.63 · 16.63±0.30(Predicted)
색상: white to beige
InChI: 1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
SMILES: FC(F)(C(F)F)COc1cc(ccc1)CNCCc2c3c([nH]c2)cc(cc3)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Mechanism of ActionSGS518 is a selective antagonist of the 5-Hydroxytryptamine-6 (5-HT6) serotonin receptor believed to act by enhancing transmission of chemicals in the brain.

MeSH Pharmacological ClassificationDrugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.

응용 분야

용도The selective and high affinity 5-HT6 receptor antagonist Lu AE58054 as promising treatment for cognitive disorders, in particular for Alzheimer’s disease (AD).

공급사66 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

BEIJING SJAR TECHNOLOGY DEVELOPMENT CO., LTD.+86-18600796368 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海冬洋生物科技有限公司0512-13601744364 13601744364

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