VU0240551
기본 정보
- CAS
893990-34-6- 표준 SMILES
Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1- InChIKey
WJRWSLORVIHRNX-UHFFFAOYSA-N- 분자식
- C16H14N4OS2
- 평균 분자량
- 342.4 g/mol
- 단동위원소 질량
- 342.06090343
개요
N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide is a ring assembly and a member of pyridazines.
이름 및 식별자
- 우선 이름
- VU0240551
- IUPAC
- N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
- 영어명
- N-(4-Methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide
- 분자식
- C16H14N4OS2
- 분자량
- 342.44
이름 및 동의어
893990-34-6VU0240551N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamideDTXSID80428420N-(4-methyl-1,3-thiazol-2-yl)-2-((6-phenylpyridazin-3-yl)sulfanyl)acetamideRefChem:194660DTXCID10379254VU 0240551N-(4-Methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]-acetamiden-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamideVU0240551-2-D4N-(4-methylthiazol-2-yl)-2-(6-phenylpyridazin-3-ylthio)acetamide
이름 더 보기
CS-1198CID 7211972SID 56405457VU 0240551, 10 mM in DMSOVU 0240551, KCC2 inhibitorVU0240551, CAS 893990-34-6
N-(4-Methylthiazol-2-yl)-2-((6-phenylpyridazin-3-yl)thio)acetamideN-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamideCID-7211972; VU0240551;N-(4-methylthiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)thio]acetamideMFCD05957363VU-0240551VU0240551-1MLS000621247
데이터베이스 식별자
- CAS
893990-34-6- PubChem CID
- 7211972
- DTXSID
DTXSID80428420- ChEMBL
CHEMBL1491962- ChEBI
CHEBI:92476
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 121 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 392
물리화학적 성질
- 녹는점
- 127 · 127 - 132°C
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 20 mg/mL · DMSO: >20mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 7.59 · 7.59±0.50(Predicted)
- 색상
- 페일베이지부터 베이지까지
- InChI
- 1S/C16H14N4OS2/c1-11-9-23-16(17-11)18-14(21)10-22-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18,21)
- InChIKey
- WJRWSLORVIHRNX-UHFFFAOYSA-N
- SMILES
- Cc1csc(NC(=O)CSc2ccc(nn2)-c3ccccc3)n1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요VU0240551 is a K+/Cl- cotransporter 2 (KCC2) inhibitor (IC50 = 568 nM). It selectively inhibits KCC2 over Na+/K+/Cl- cotransporter 1 (NKCC1; IC50 = >50 μM) but does inhibit the activity of adenosine A1 and A3 receptors, as well as inhibits activity of L-type calcium channels at the benzothiazepine site and human ether-a-go-go-related gene (hERG) potassium channels by greater than 50% in a panel of 68 receptors, ion channels, and transporters at 10 μM. VU0240551 decreases potassium ion uptake by 70% in HEK293 cells expressing KCC2 when used at a concentration of 1 μM.
관련 반응
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