타스키니모드 - 몰리건드™, ≥98% , Allosteric modulator of histone deacetylase 4, CAS No.254964-60-8, Allosteric modulator of histone deacetylase 4

CAS: 254964-60-8 Cat. No.: T125086 분자식: C₂₀H₁₇F₃N₂O₄ 분자량: 406.36 PubChem CID: 54682876

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC-32481 | N-Methyl-N-(4-trifluoromethyl-phenyl)-1,2-dihydro-4-hydroxy-5-methoxy-1-methyl-2-oxo-quinoline-3-carboxamide | UNII-756U07KN1R | 4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide | 4-Hydroxy-5-methoxy-N

Storage

20°C에서 보관

Shipped In

아이스 박스 + 아이스 패드

Specifications

동의어

AC-32481 | N-Methyl-N-(4-trifluoromethyl-phenyl)-1,2-dihydro-4-hydroxy-5-methoxy-1-methyl-2-oxo-quinoline-3-carboxamide | UNII-756U07KN1R | 4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide | 4-Hydroxy-5-methoxy-N

사양 및 순도

몰리건드™, ≥98%

생화학 및 생리적 메커니즘

HDAC4의 고친화성 음성 알로스테릭 변조기(Kd= 10 - 30 nM). HDAC4의 조절 Zn2+ 결합 도메인에 결합합니다. 인간 전립선암 세포에서 저산소증으로 인한 히스톤 아세틸화 감소를 억제합니다시험관 내에서. 또한 S100A9와 결합합니다. 항혈관 신생.

보관 조건

20°C에서 보관

배송

아이스 박스 + 아이스 패드

등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR

작동 메커니즘

Allosteric modulator of histone deacetylase 4

순수함

≥98%

이름과 식별자

Pubchem Sid

488201697

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201697

정식 스마일

CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O

IUPAC Name

4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

InChIKey

ONDYALNGTUAJDX-UHFFFAOYSA-N

INCHI

1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3

이성체 SMILES

CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O

PubChem CID

54682876

분자량

406.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoline-3-carboxamides Hydroquinolones Trifluoromethylbenzenes Hydroquinolines Pyridinecarboxylic acids and derivatives Anisoles Pyridinones Alkyl aryl ethers Hydroxypyridines Vinylogous amides Vinylogous acids Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Trifluoromethylbenzene - Quinoline - Pyridine carboxylic acid or derivatives - Anisole - Alkyl aryl ether - Pyridinone - Hydroxypyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

HDAC4 Tclin Histone deacetylase 4 (1 Activities)

Discover Target: HDAC4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC4 Tclin Histone deacetylase 4 (2328 Activities)

Discover Target: HDAC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 40.64, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.13, Max Conc. mM: 20
• 분자량: 406.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 406.114 Da
• Monoisotopic Mass: 406.114 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 686.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1