TP0463518 - 10mM in DMSO , CAS No.1558021-37-6

CAS: 1558021-37-6 Cat. No.: T421857 Formula: C₂₀H₁₈ClN₃O₆ Molecular Weight: 431.83 PubChem CID: 73052863

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

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

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

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.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 1.317
• HBD Count: 2
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 528767427
• Canonical Smiles: 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)
• Isomeric 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
• Molecular Weight: 431.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Associated Targets(non-human)

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)

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 40
• DMSO(mM) Max Solubility: 92.629043836695
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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