Tubastatin A
기본 정보
- CAS
1252003-15-8- 표준 SMILES
CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1- InChIKey
GOVYBPLHWIEHEJ-UHFFFAOYSA-N- 분자식
- C20H21N3O2
- 평균 분자량
- 335.4 g/mol
- 단동위원소 질량
- 335.16337692
개요
Tubastatin A is a pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminocarbonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxamic acid, a pyridoindole and a tertiary amino compound.
이름 및 식별자
- 우선 이름
- Tubastatin A
- IUPAC
- N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
- 영어명
- Tubastatin-A
- 분자식
- C20H21N3O2
- 분자량
- 335.4
이름 및 동의어
Tubastatin A1252003-15-8Tubastatin-A2XTSOX1NF8DTXSID701318079N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamideCHEBI:94186Benzamide, N-hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)-N-Hydroxy-4-((1,2,3,4-tetrahydro-2-methyl-5H-pyrido(4,3-b)indol-5-yl)methyl)benzamideBenzamide, N-hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido(4,3-b)indol-5-yl)methyl)benzamideRefChem:192427
이름 더 보기
TubastatinCS-1922TubastatinA inhibitorTubastatin A, 10 mM in DMSOTubastatin A (TubA, AG-CR1-3900)N-hydroxy-4-(2-methyl-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-ylmethyl)benzamideN-Hydroxy-4-[(1,2,3,4-tetrahydro-2-methyl-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
DTXCID401747869Tubastatin A BASETubastatin A (free base)N-hydroxy-4-((2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)methyl)benzamideN-Hydroxy-4-((2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl)benzamideTubastatin A(free base)UNII-2XTSOX1NF81252003-15-8 (free base)
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 478
물리화학적 성질
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- 용해도
- 2 O; · insoluble in EtOH; insoluble in H2O; ≥10.75 mg/mL in DMSO
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 8.95 · 8.95±0.10(Predicted)
- 색상
- Off-white to light yellow
- InChI
- InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
- InChIKey
- GOVYBPLHWIEHEJ-UHFFFAOYSA-N
- SMILES
- C(NO)(=O)C1=CC=C(CN2C3=C(C=CC=C3)C3CN(C)CCC2=3)C=C1
화학 및 산업
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: A pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminoca bonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold).
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