TP0463518 - ≥98% , CAS No.1558021-37-6

CAS: 1558021-37-6 Cat. No.: T412512 分子式: C₂₀H₁₈ClN₃O₆ 分子量: 431.83 PubChem CID: 73052863

GRADE & PURITY ≥98%

Synonyms

N-[(1-{[6-(4-chlorophenoxy)-3-pyridinyl]methyl}-4-hydroxy-2-oxo-1,2,5,6-tetrahydro-3-pyridinyl)carbonyl]glycine | 2-(1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamido)acetic acid | EX-A4546 | TP 0463518 p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

TP0463518 TP0463518 is a potent hypoxia-inducible factor prolyl hydroxylases (PHDs) inhibitor with Ki of 5.3 nM for human PHD2. TP0463518 inhibits human PHD1, human PHD3 and monkey PHD2 with IC50 of 18 nM, 63 nM and 22 nM, respectively.

Targets

hPHD2 (Cell-free assay); hPHD1 (Cell-free assay); monkey PHD2 (Cell-free assay); hPHD3 (Cell-free assay) 5.3 nM(Ki); 18 nM; 22 nM; 63 nM

Specifications

同義語

N-[(1-{[6-(4-chlorophenoxy)-3-pyridinyl]methyl}-4-hydroxy-2-oxo-1,2,5,6-tetrahydro-3-pyridinyl)carbonyl]glycine | 2-(1-((6-(4-Chlorophenoxy)pyridin-3-yl)methyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamido)acetic acid | EX-A4546 | TP 0463518 p

仕様と純度

≥98%

生化学的・生理学的メカニズム

TP0463518 is a potent hypoxia-inducible factor prolyl hydroxylases (PHDs) inhibitor with Ki of 5.3 nM for human PHD2. TP0463518 inhibits human PHD1, human PHD3 and monkey PHD2 with IC50 of 18 nM, 63 nM and 22 nM, 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%

製品の性質

• ALogP: 1.317
• HBD数: 2
• 回転可能な結合: 7

名前と識別子

• パブケム・シド: 504772315
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772315
• カノニカル・スマイル: C1CN(C(=O)C(=C1O)C(=O)NCC(=O)O)CC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl
• IUPAC Name: 2-[[1-[[6-(4-chlorophenoxy)pyridin-3-yl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• InChIKey: HMMHKGLPKAQOOH-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClN3O6/c21-13-2-4-14(5-3-13)30-16-6-1-12(9-22-16)11-24-8-7-15(25)18(20(24)29)19(28)23-10-17(26)27/h1-6,9,25H,7-8,10-11H2,(H,23,28)(H,26,27)
• 異性体SMILES: C1CN(C(=O)C(=C1O)C(=O)NCC(=O)O)CC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl
• PubChem CID: 73052863
• 分子量: 431.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Diarylethers Phenol ethers Phenoxy compounds Chlorobenzenes Hydropyridines Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Vinylogous acids Lactams Secondary carboxylic acid amides Monocarboxylic acids and derivatives Enols Alkanolamines Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Diaryl ether - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Pyridine - Benzenoid - Vinylogous acid - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Alkanolamine - Carboxylic acid - Enol - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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）

EGLN1 Tclin Egl nine homolog 1 (3 Activities)

Discover Target: EGLN1

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

関連ターゲット（非人間）

Canis familiaris (36305 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 40 mg/mL (92.62 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 40
• DMSO（mM） 最大溶解度: 92.629043836695
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 431.800 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 431.088 Da
• Monoisotopic Mass: 431.088 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 692.000
• 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