Enarodustat (JTZ-951) - Moligand™, 10mM in DMSO , Egl nine homolog 1 inhibitor, CAS No.1262132-81-9, Egl nine homolog 1 inhibitor

CAS: 1262132-81-9 Cat. No.: E421099 Formule: C₁₇H₁₆N₄O₄ Poids moléculaire: 340.33

GRADE & PURITY Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Egl nine homolog 1 inhibitor

Propriétés du produit

ALogP

1.511

hba_count

4

Nombre de HBD

2

Liaison rotative

6

Noms et identifiants

Pubchem Sid

528764397

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764397

Sourires canoniques

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)

Isomères SMILES

C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O

Poids moléculaire

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
    • Classe 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
• Classe: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 68
• DMSO (mM) Solubilité maximale: 199.806070578556
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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