etavopivat - Moligand™ , Pyruvate kinase isozymes R/L activator, CAS No.2245053-57-8, Pyruvate kinase isozymes R/L activator

CAS: 2245053-57-8 Cat. No.: E610197 Formule: C₂₂H₂₃N₃O₆S Poids moléculaire: 457.5 PubChem CID: 135338378

GRADE & PURITY Moligand™

Synonyms

SCHEMBL20511240 | WHO 11646 | Etavopivat [USAN] | MS-28351 | FT4202 | FT-4202 | EX-A6335 | V4E0A9M44Q | (S)-1-(5-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-3-hydroxy-2-phenylpropan-1-one | (2S)

Storage

Room temperature

Specifications

Synonymes

SCHEMBL20511240 | WHO 11646 | Etavopivat [USAN] | MS-28351 | FT4202 | FT-4202 | EX-A6335 | V4E0A9M44Q | (S)-1-(5-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-3-hydroxy-2-phenylpropan-1-one | (2S)

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

ACTIVATOR, ALLOSTERIC MODULATOR

Mécanisme d'action

Pyruvate kinase isozymes R/L activator

Propriétés du produit

• ALogP: -0.8

Noms et identifiants

• Sourires canoniques: C1COc2c(O1)cc(cn2)S(=O)(=O)N1CC2=C(C1)CN(C2)C(=O)[C@H](CO)c1ccccc1
• IUPAC Name: (2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one
• InChIKey: KZFFYEPYCVDOGE-LJQANCHMSA-N
• INCHI: 1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1
• Isomères SMILES: C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)[C@H](CO)C5=CC=CC=C5
• PubChem CID: 135338378
• Poids moléculaire: 457.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinesulfonamides
• Alternative Parents: Phenylacetamides Polyhalopyridines Hydroxypyridines Alkyl aryl ethers 2-halopyridines Para dioxins N-acyl amines Tertiary carboxylic acid amides Sulfonyls Pyrrolines Organosulfonic acids and derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylacetamide - Pyridine-3-sulfonamide - Polyhalopyridine - 2-halopyridine - Hydroxypyridine - Alkyl aryl ether - Benzenoid - Para-dioxin - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Pyrroline - Carboxamide group - Oxacycle - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
• 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)

PKLR Tclin Pyruvate kinase PKLR (0 Activities)

Discover Target: PKLR

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 457.500 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 457.131 Da
• Monoisotopic Mass: 457.131 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 832.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2245053-57-8, the molecular formula is C22H23N3O6S, and the molecular weight is 457.5 g/mol. InChIKey KZFFYEPYCVDOGE-LJQANCHMSA-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.