Enarodustat (JTZ-951) - Moligand™, ≥98% , Egl nine homolog 1 inhibitor, CAS No.1262132-81-9, Egl nine homolog 1 inhibitor

CAS: 1262132-81-9 Cat. No.: E414445 Molecular Weight: 340.33

GRADE & PURITY Moligand™, ≥98%

Synonyms

C17H16N4O4 | Glycine, N-((7-hydroxy-5-(2-phenylethyl)(1,2,4)triazolo(1,5-a)pyridin-8-yl)carbonyl)- | JSK7TUA223 | UNII-JSK7TUA223 | Enarodustat (JTZ-951) | JTZ 951 | HY-109057 | BJ162590 | DB14985 | EX-A4798 | MS-25187 | 2-(7-Hydroxy-5-phenethyl-[1,2,4]tr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Enarodustat (JTZ-951) Enarodustat (JTZ-951) is a potent and orally active HIF prolyl hydroxylase inhibitor with IC50 of 0.22 μM for PHD2 and EC50 of 5.7 μM for EPO release from Hep3B cells. Enarodustat has the potential for the treatment of renal anemia.

Targets

PHD2 (Cell-free assay); EPO release from Hep3B cells (Cell-based assay) 0.22 μM; 5.7 μM(EC50)

In vitro

Enarodustat (JTZ-951) inhibits PHD2 with IC50 of 0.22 μM and the EPO release from Hep3B cells with EC50 of 5.7 μM.

In vivo

JTZ-951 (compound 14), with a 5-phenethyl substituent on the triazolopyridine group, increases hemoglobin levels with daily oral dosing in rats. JTZ-951 is rapidly absorbed after oral administration and disappears shortly thereafter, which can be advantageous in terms of safety. JTZ-951 is selected as a clinical candidate.

Cell Research(from reference)

Cell lines：Hep3B cells 

Incubation Time：24 h 

Specifications

Synonyms

C17H16N4O4 | Glycine, N-((7-hydroxy-5-(2-phenylethyl)(1, 2, 4)triazolo(1, 5-a)pyridin-8-yl)carbonyl)- | JSK7TUA223 | UNII-JSK7TUA223 | Enarodustat (JTZ-951) | JTZ 951 | HY-109057 | BJ162590 | DB14985 | EX-A4798 | MS-25187 | 2-(7-Hydroxy-5-phenethyl-[1, 2, 4]tr

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Enarodustat (JTZ-951) is a potent and orally active HIF prolyl hydroxylase inhibitor with IC50 of 0.22 μM for PHD2 and EC50 of 5.7 μM for EPO release from Hep3B cells. Enarodustat has the potential for the treatment of renal anemia.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Egl nine homolog 1 inhibitor

Purity

≥98%

Product Properties

• ALogP: 1.511
• hba_count: 4
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504770965
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770965
• Canonical Smiles: C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O
• IUPAC Name: 2-[[7-oxo-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid
• InChIKey: FJYRBJKWDXVHHO-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)
• Isomeric SMILES: C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O
• Molecular Weight: 340.33
• Reaxy-Rn: 50984607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50984607&ln=

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: Triazolopyridines Pyridinecarboxylic acids and derivatives Benzene and substituted derivatives Vinylogous amides Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-amino acid - Pyridine carboxylic acid or derivatives - Triazolopyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - 1,2,4-triazole - Carboxamide group - Cyclic ketone - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic 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 (0 Activities)

Discover Target: EGLN1

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 68 mg/mL (199.8 mM); Ethanol: 2.5 mg/mL (7.34 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 68
• DMSO(mM) Max Solubility: 199.806070578556
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 340.330 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 340.117 Da
• Monoisotopic Mass: 340.117 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 674.000
• 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