BRD-6929 - Moligand™, ≥98% , CAS No.849234-64-6

CAS: 849234-64-6 Cat. No.: B650552 Fórmula: C₁₉H₁₇N₃O₂S Peso molecular: 351.42 PubChem CID: 6918878

GRAU & PUREZA Moligand™, ≥98%

Synonyms

4-Acetamido-N-(2-amino-5-(thiophen-2-yl)phenyl)benzamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

BRD-6929 is a potent, selective brain-penetrant inhibitor of class I histone deacetylase HDAC1 and HDAC2 inhibitor with IC 50 of 1 nM and 8 nM, respectively. BRD-6929 shows high-affinity to HDAC1 and HDAC2 with K i of 0.2 and 1.5 nM, respectively. BRD-6929 can be used for mood-related behavioral model research.

Especificações

Sinónimos

4-Acetamido-N-(2-amino-5-(thiophen-2-yl)phenyl)benzamide

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

BRD-6929 is axa0potent, selective brain-penetrant inhibitor of class I histone deacetylase HDAC1 and HDAC2 inhibitor with IC 50 of 1 nM and 8 nM, respectively. BRD-6929 shows high-affinity to HDAC1 and HDAC2 with K i of 0.2 and 1.5 nM, respectively. BRD-6

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N

IUPAC Name

4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

InChIKey

ABZSPJVXTTUFAA-UHFFFAOYSA-N

INCHI

1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)

SMILES isoméricas

CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N

PubChem CID

6918878

Peso molecular

351.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Acylaminobenzoic acid and derivatives Acetanilides Benzamides N-acetylarylamines Aniline and substituted anilines Benzoyl derivatives Acetamides Thiophenes Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Organic oxides Organopnictogen compounds Primary amines Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Acylaminobenzoic acid or derivatives - Acetanilide - Benzamide - N-acetylarylamine - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - N-arylamide - Heteroaromatic compound - Acetamide - Thiophene - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Alvos associados (humanos)

HDAC1 Tclin Histone deacetylase 1 (7 Activities)

Discover Target: HDAC1

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

HDAC2 Tclin Histone deacetylase 2 (7 Activities)

Discover Target: HDAC2

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

HDAC3 Tclin Histone deacetylase 3 (2 Activities)

Discover Target: HDAC3

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

U-937 (7138 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

Jurkat (10389 Activities)

Explore this target

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

KB (17409 Activities)

Explore this target

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

Alvos associados (não humanos)

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

Schistosoma mansoni (6170 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 5 mg/mL (14.23 mM; Need ultrasonic)
• Peso molecular: 351.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 351.104 Da
• Monoisotopic Mass: 351.104 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 479.000
• 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