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 Formula: C₂₂H₂₅ClO₇ Peso molecolare: 436.88 Numero EC: 810-048-1

GRADE & PURITY 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

Conservare a -20°C, con carica di argon

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Panoramica

PF-04971729 (Ertugliflozin) è un inibitore potente e selettivo del cotrasportatore 2 del glucosio sodio-dipendente (SGLT2).

Ertugliflozin (MK-8835, PF-04971729) è un inibitore potente e selettivo del cotrasportatore 2 del glucosio sodio-dipendente con valori IC50 di 0,877 nM per h-SGLT2 e 1000 volte superiori per h-SGLT1.

Specifications

Sinonimi

(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

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

PF-04971729, un inibitore potente e selettivo del cotrasportatore 2 del glucosio sodio-dipendente, è attualmente in fase 2 di sperimentazione per il trattamento del diabete mellito. Gli effetti inibitori nei confronti del trasportatore di

Condizioni di conservazione di stoccaggio

Conservare a -20°C, con carica di argon

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Sodium/glucose cotransporter 2 inhibitor

Purezza

≥98%

Proprietà del prodotto

ALogP

1.7

Nomi e identificatori

Pubchem Sid

504770480

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri 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

Peso molecolare

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
• Descrizione: 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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SLC5A4 Tchem Solute carrier family 5 member 4 (1 Activities)

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

SLC5A2 Tclin Sodium/glucose cotransporter 2 (4 Activities)

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SLC5A1 Tclin Sodium/glucose cotransporter 1 (2 Activities)

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SLC5A4 Tchem Low affinity sodium-glucose cotransporter (30 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO
• Punto di fusione (°C): 65 - 66℃
• Peso molecolare: 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