PF-04971729 - Moligand™, ≥98% , Sodium/glucose cotransporter 2 inhibitor, CAS No.1210344-57-2, Sodium/glucose cotransporter 2 inhibitor

CAS: 1210344-57-2 Cat. No.: P127306 Formule: C₂₂H₂₅ClO₇ Poids moléculaire: 436.88 Numéro CE: 810-048-1

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

(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 | ERTUGLIFLOZIN COMPONENT OF SEGLUROMET | NCGC00163125-02 | AS-35204 | beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

PF-04971729(Ertugliflozin) is a potent and selective inhibitor of the sodium-dependent glucose cotransporter 2(SGLT2).

Ertugliflozin (MK-8835, PF-04971729) is a potent and selective sodium-dependent glucose cotransporter 2 inhibitor with IC50 values of 0.877 nM for h-SGLT2 and 1000-fold higher for h-SGLT1.

Spécifications

Synonymes

(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 | ERTUGLIFLOZIN COMPONENT OF SEGLUROMET | NCGC00163125-02 | AS-35204 | beta-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

PF-04971729, a potent and selective inhibitor of the sodium-dependent glucose cotransporter 2, is currently in phase 2 trials for the treatment of diabetes mellitus. Inhibitory effects against the organic cation transporter 2-mediated upt

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

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

Sodium/glucose cotransporter 2 inhibitor

Pureté

≥98%

Propriétés du produit

ALogP

1.7

Noms et identifiants

Pubchem Sid

504770480

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770480

Sourires canoniques

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl

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

InChIKey

MCIACXAZCBVDEE-CUUWFGFTSA-N

INCHI

1S/C22H25ClO7/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/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1

Isomères 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

Poids moléculaire

436.88

Reaxy-Rn

38898059

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38898059&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Oxepanes Chlorobenzenes Ketals Oxanes Aryl chlorides Monosaccharides 1,3-dioxolanes Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Oxepane - Ketal - Alkyl aryl ether - Monosaccharide - Oxane - Aryl chloride - Aryl halide - Meta-dioxolane - Secondary alcohol - Polyol - Ether - Organoheterocyclic compound - Oxacycle - Acetal - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Alcohol - Hydrocarbon derivative - 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO
• Point de fusion (°C): 65 - 66℃
• Poids moléculaire: 436.900 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 436.129 Da
• Monoisotopic Mass: 436.129 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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