Takeda103A , CAS No.865609-72-9

CAS: 865609-72-9 Cat. No.: T412980 分子式: C₂₄H₂₃F₂N₇O 分子量: 463.5 PubChem CID: 11155477

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Takeda103A is a potent GRK2-dependent bovine tubulin oxidation inhibitor.

Specifications

生化学的・生理学的メカニズム

Takeda103A is a potent GRK2-dependent bovine tubulin oxidation inhibitor.

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。

名前と識別子

• カノニカル・スマイル: CCCN1C(=NN=C1C2=NC=NC=C2)CNC3=CC=CC(=C3)C(=O)NCC4=C(C=CC=C4F)F
• IUPAC Name: N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• InChIKey: VWBSMGFTNCQOMB-UHFFFAOYSA-N
• INCHI: 1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)
• 異性体SMILES: CCCN1C(=NN=C1C2=NC=NC=C2)CNC3=CC=CC(=C3)C(=O)NCC4=C(C=CC=C4F)F
• PubChem CID: 11155477
• 分子量: 463.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Aminobenzamides Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Fluorobenzenes Pyrimidines and pyrimidine derivatives Aryl fluorides Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylbenzamide - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Pyrimidine - Aryl fluoride - Aryl halide - 1,2,4-triazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Secondary amine - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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

関連ターゲット（人間）

GRK2 Tchem Beta-adrenergic receptor kinase 1 (4 Activities)

Discover Target: GRK2

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

GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)

Discover Target: GRK2

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

PRKCA Tchem Protein kinase C alpha (5923 Activities)

Discover Target: PRKCA

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

GRK1 Tchem Rhodopsin kinase (359 Activities)

Discover Target: GRK1

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

GRK5 Tchem G protein-coupled receptor kinase 5 (1126 Activities)

Discover Target: GRK5

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

• 分子量: 463.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 463.193 Da
• Monoisotopic Mass: 463.193 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 634.000
• 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

よくある質問

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 865609-72-9, the molecular formula is C24H23F2N7O, and the molecular weight is 463.5 g/mol. InChIKey VWBSMGFTNCQOMB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.