N-hydroxy-2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
기본 정보
- CAS
1259296-46-2- 표준 SMILES
Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1- InChIKey
NNQAQGDSGCGFER-UHFFFAOYSA-N- 분자식
- C16H17N3O3
- 평균 분자량
- 299.32 g/mol
- 단동위원소 질량
- 299.12699141
이름 및 식별자
- 우선 이름
- N-hydroxy-2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
- IUPAC
- N-hydroxy-2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
- 영어명
- MPI_5a
- 분자식
- C16H17N3O3
- 분자량
- 299.32
이름 및 동의어
1259296-46-2MPI_5aMPI-5aN-hydroxy-2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamideN-hydroxy-2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamideCHEMBL24319011,2,3,4-Tetrahydro-N-hydroxy-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-6-isoquinolinecarboxamideNNQAQGDSGCGFER-UHFFFAOYSA-NMFCD29770783MPI5AMPI 5AMPI-5a?
이름 더 보기
CS-2662MPI_5a,Histone deacetylases,tubulin,acyl,Inhibitor,selective,HDAC,accumulation,inhibit,isoform6-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-N-hydroxy-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-
SCHEMBL722256orb1308015orb1940710MPI_5a, 10 mM in DMSODTXSID001352012GLXC-15810EX-A1852BDBM50440907
데이터베이스 식별자
- CAS
1259296-46-2- PubChem CID
- 49831258
- DTXSID
DTXSID001352012- ChEMBL
CHEMBL2431901
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 442
물리화학적 성질
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml
- 물리적 상태
- Liquid
- 산도 계수 (pKa)
- 8.92 · 8.92±0.23(Predicted)
- 색상
- Colorless to light yellow
화학 및 산업
응용 분야
용도HDAC6 Inhibitor is a potent and selective inhibitor of HDAC6 that poorly blocks other HDAC enzymes. HDAC6 is a predominantly cytoplasmic enzyme that targets α-tubulin, cortactin, and heat shock protein 90, as well as other substrates.
관련 반응
4건
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