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 Molecular Weight: 436.88 EC Number: 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

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Sodium/glucose cotransporter 2 inhibitor

Purity

≥98%

Product Properties

• ALogP: 1.7

Names and Identifiers

• Pubchem Sid: 504770480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770480
• Canonical Smiles: 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
• 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
• Molecular Weight: 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
    • 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: 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

Associated Targets(Human)

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

Discover Target: SLC5A4

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

SLC5A2 Tclin Sodium/glucose cotransporter 2 (4 Activities)

Discover Target: SLC5A2

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

SLC5A1 Tclin Sodium/glucose cotransporter 1 (2 Activities)

Discover Target: SLC5A1

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

Homo sapiens (32628 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC22A8 Tclin Solute carrier family 22 member 8 (241 Activities)

Discover Target: SLC22A8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC22A2 Tchem Solute carrier family 22 member 2 (261 Activities)

Discover Target: SLC22A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: SLC5A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc5a1 Sodium/glucose cotransporter 1 (11 Activities)

Discover Target: Slc5a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc5a2 Sodium/glucose cotransporter 2 (17 Activities)

Discover Target: Slc5a2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Canis familiaris (36305 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc22a3 Solute carrier family 22 member 3 (35 Activities)

Discover Target: Slc22a3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (341 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Melt Point(°C): 65 - 66℃
• Molecular Weight: 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