BRD 73954 - ≥98%(HPLC) , CAS No.1440209-96-0

CAS: 1440209-96-0 Cat. No.: B288273 分子式: C₁₆H₁₆N₂O₃ 分子量: 284.31

GRADE & PURITY ≥98%(HPLC)

Synonyms

N1-Hydroxy-N3-(2-phenylethyl)-1,3-benzenedicarboxamide | N1-Hydroxy-N3-phenethylisophthalamide | N-Hydroxy-N′-phenethyl-isophthalamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

N1-Hydroxy-N3-(2-phenylethyl)-1,3-benzenedicarboxamide | N1-Hydroxy-N3-phenethylisophthalamide | N-Hydroxy-N′-phenethyl-isophthalamide

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Dual histone deacetylase (HDAC) 6/8 inhibitor. IC50values are 0.036 μM, 0.12 μM, 9 μM, >33 μM, for HDAC6, HDAC8, HDAC2 and HDAC4, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 504772194
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772194
• カノニカル・スマイル: C1=CC=C(C=C1)CCNC(=O)C2=CC(=CC=C2)C(=O)NO
• IUPAC Name: 3-N-hydroxy-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
• InChIKey: FIHKWEQJEDRIFS-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O3/c19-15(17-10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(20)18-21/h1-8,11,21H,9-10H2,(H,17,19)(H,18,20)
• 異性体SMILES: C1=CC=C(C=C1)CCNC(=O)C2=CC(=CC=C2)C(=O)NO
• 分子量: 284.31
• Reaxy-Rn: 23701772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23701772&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Secondary carboxylic acid amides Hydroxamic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Secondary carboxylic acid amide - Hydroxamic acid - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

関連ターゲット（人間）

HDAC6 Tclin Histone deacetylase 6 (1 Activities)

Discover Target: HDAC6

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

HDAC8 Tclin Histone deacetylase 8 (1 Activities)

Discover Target: HDAC8

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

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

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

HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

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

HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

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

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

HDAC9 Tclin Histone deacetylase 9 (708 Activities)

Discover Target: HDAC9

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

HDAC7 Tclin Histone deacetylase 7 (1047 Activities)

Discover Target: HDAC7

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

関連ターゲット（非人間）

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

Hdac5 Histone deacetylase 5 (5 Activities)

Discover Target: Hdac5

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 28.43, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 5.69, Max Conc. mM: 20 with gentle warming
• 融点（°C）: 172-175ºC
• 分子量: 284.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 284.116 Da
• Monoisotopic Mass: 284.116 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 353.000
• 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