Ertugliflozin L-pyroglutamic acid - 10mM in DMSO , CAS No.1210344-83-4

CAS: 1210344-83-4 Cat. No.: E420919 Molecular Weight: 566 EC Number: 863-196-4 PubChem CID: 57339449

GRADE & PURITY 10mM in DMSO

Synonyms

ERTUGLIFLOZIN PIDOLATE COMPONENT OF SEGLUROMET | D80789 | (S)-5-oxopyrrolidine-2-carboxylic acid compound with (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1:1) | PF-4971729 | AKOS0376

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Ertugliflozin (MK-8835, PF-04971729) L-pyroglutamic acid is a potent, selective and orally active inhibitor of thesodium-dependent glucose cotransporter 2 (SGLT2)with IC50 of 0.877 nM for h-SGLT2. Ertugliflozin has the potential for the treatment of type 2 diabetes mellitus.

Targets

h-SGLT2 (Cell-free assay) 0.877 nM

Specifications

Synonyms

ERTUGLIFLOZIN PIDOLATE COMPONENT OF SEGLUROMET | D80789 | (S)-5-oxopyrrolidine-2-carboxylic acid compound with (1S, 2S, 3S, 4R, 5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6, 8-dioxabicyclo[3.2.1]octane-2, 3, 4-triol (1:1) | PF-4971729 | AKOS0376

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Ertugliflozin (MK-8835, PF-04971729) L-pyroglutamic acid is a potent, selective and orally active inhibitor of the sodium-dependent glucose cotransporter 2 (SGLT2) with IC50 of 0.877 nM for h-SGLT2. Ertugliflozin has the potential for the treatment of typ

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: 1.349
• HBD Count: 5
• Rotatable Bond: 7

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl.C1CC(=O)NC1C(=O)O
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S)-5-oxopyrrolidine-2-carboxylic acid
• InChIKey: YHIUPZFKHZTLSH-LXYIGGQGSA-N
• INCHI: 1S/C22H25ClO7.C5H7NO3/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22;7-4-2-1-3(6-4)5(8)9/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t18-,19-,20+,21-,22-;3-/m00/s1
• Isomeric SMILES: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl.C1CC(=O)N[C@@H]1C(=O)O
• PubChem CID: 57339449
• Molecular Weight: 566

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Proline and derivatives Pyrrolidine carboxylic acids Phenoxy compounds Phenol ethers Oxoprolines Chlorobenzenes Ketals Oxepanes Alkyl aryl ethers Pyrrolidine-2-ones Monosaccharides Aryl chlorides Oxanes 1,3-dioxolanes Secondary carboxylic acid amides Lactams Secondary alcohols Polyols Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Not available
• Substituents: Proline or derivatives - Diphenylmethane - Alpha-amino acid or derivatives - Phenol ether - Phenoxy compound - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Ketal - Oxepane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 2-pyrrolidone - Pyrrolidone - Oxane - Monosaccharide - Meta-dioxolane - Pyrrolidine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Secondary alcohol - Polyol - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Acetal - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 176.678445229682
• Water(mg / mL) Max Solubility: 10
• Water(mM) Max Solubility: 17.6678445229682
• Molecular Weight: 566.000 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 565.171 Da
• Monoisotopic Mass: 565.171 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 2

XLogP3