스퀘어109

Sq-109

HCID 5274428
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기본 정보

CAS
502487-67-4
표준 SMILES
CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey
JFIBVDBTCDTBRH-REZTVBANSA-N
분자식
C22H38N2
평균 분자량
330.5 g/mol
단동위원소 질량
330.30349922

개요

SQ-109 is an orally active, small molecule antibiotic for treatment of pulmonary TB. Currently in Phase I clinical trials, SQ-109 could replace one or more drugs in the current first-line TB drug regimen, simplify therapy, and shorten the TB treatment regimen.

이름 및 식별자

우선 이름
Sq-109
IUPAC
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
현지명
스퀘어109
영어명
SQ 109
분자식
C22H38N2
분자량
330.55

이름 및 동의어

SQ109502487-67-4SQ-109SQ 109N-Geranyl-N'-(2-adamantyl)ethane-1,2-diamineN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamineNSC 7220419AU7XUV31ANSC-722041N-ADAMANTANYL-N'-GERANYL-ETHYLENEDIAMINE1,2-ETHANEDIAMINE, N-((2E)-3,7-DIMETHYL-2,6-OCTADIENYL)-N'-TRICYCLO(3.3.1.13,7)DEC-2-YL-1,2-Ethanediamine, N1-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-N2-tricyclo(3.3.1.13,7)dec-2-yl-
이름 더 보기
스퀘어109CenobamateSQ109 (NSC 722041)SQ109 >=98% (HPLC)SQ109, 10 mM in DMSO1,2-Ethanediamine,N-[(2E)-3,7-dimethyl-2,6-octadienyl]-N'-tricyclo[3.3.1.13,7]dec-2-yl-1,2-Ethanediamine,N-[(2E)-3,7-dimethyl-2,6-octadienyl]-N'-tricyclo[3.3.1.13,7]dec-2-yl-
N'-(2-adamantyl)-N-((2E)-3,7-dimethylocta-2,6-dienyl)ethane-1,2-diamineN-(2-(((2E)-3,7-dimethylocta-2,6-dien-1-yl)amino)ethyl)adamantan-2-amineN-(2-{[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]AMINO}ETHYL)ADAMANTAN-2-AMINE1,2-Ethanediamine, N-[(2E)-3,7-dimethyl-2,6-octadienyl]-N'-tricyclo[3.3.1.13,7]dec-2-yl-1,2-Ethanediamine, N1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-N2-tricyclo[3.3.1.13,7]dec-2-yl-SQ109 compoundAntibiotic SQ109RefChem:888881

데이터베이스 식별자

CAS
502487-67-4
PubChem CID
5274428
DTXSID
DTXSID30964540
ChEMBL
CHEMBL561057
UNII
9AU7XUV31A
Nikkaji
J2.462.544C

물성

구조 계산 물성

XLogP
5.1
극성 표면적
24.1 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
9
무거운 원자 수
24

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점
450 · 450.0±33.0 °C(Predicted)
밀도
0.97 · 0.97±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
아세톤(약간), 클로로포름(약간), 메탄올(약간)에 용해됨
물리적 상태
기름
산도 계수 (pKa)
9.8 · 9.80±0.20(Predicted)

안전 및 규제

안전 데이터

wgk
WGK 3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

Mechanism of ActionWith a mechanism of action distinct from other antibiotics used in TB therapy, SQ109 inhibits cell wall synthesis and acts on multiple cellular pathways in a select group of microorganisms.
응용 분야 · 2건

용도SQ109 has been used: as an antitubercularagent to study its interactions with mycobacterial membrane proteins large 3 (MmpL3) binding pocket as a positive control to determine the minimum inhibitory concentration (MIC) of ohmyungsamycins (OMS) A and B against Mycobacterium tuberculosis(Mtb) using the resazurin microtiter assay (REMA) plate method as an inhibitor of MmpL3 to explore the utility of mycobacterial CRISPR interference for validating target gene essentiality and compound mode of action

일반 설명SQ109 is a 1,2-ethylenediamine, which is related to ethambutol.

공급사66 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [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]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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