remogliflozin - Moligand™ , Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2, CAS No.329045-45-6, Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2

CAS: 329045-45-6 Cat. No.: R613149 PubChem CID: 9846588

GRADE & PURITY Moligand™

Synonyms

BDBM50559517 | DTXSID30186563 | REMOGLIFLOZIN [WHO-DD] | BR162757 | UNII-13ZPK7A4MJ | E98919 | 3-(beta-D-glucopyranosyloxy)-4-[(4-iso-propoxyphenyl)methyl]-1-isopropyl-5-methylpyrazole | 3-(beta-D-glucopyranosyloxy)-4-[(4-isopropoxyphenyl)methyl]-1-isopro

Storage

Room temperature

Specifications

Sinónimos

BDBM50559517 | DTXSID30186563 | REMOGLIFLOZIN [WHO-DD] | BR162757 | UNII-13ZPK7A4MJ | E98919 | 3-(beta-D-glucopyranosyloxy)-4-[(4-iso-propoxyphenyl)methyl]-1-isopropyl-5-methylpyrazole | 3-(beta-D-glucopyranosyloxy)-4-[(4-isopropoxyphenyl)methyl]-1-isopro

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of Sodium/glucose cotransporter 1;Inhibitor of Sodium/glucose cotransporter 2

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1C(C)C)OC2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(C=C3)OC(C)C
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
• InChIKey: GSINGUMRKGRYJP-VZWAGXQNSA-N
• INCHI: 1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3/t18-,19-,20+,21-,23+/m1/s1
• Isómeros SMILES: CC1=C(C(=NN1C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(C=C3)OC(C)C
• CAS alternativo: 329045-45-6
• PubChem CID: 9846588

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Oxanes Monosaccharides Pyrazoles Heteroaromatic compounds Secondary alcohols Acetals Azacyclic compounds Polyols Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-glycosyl compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Secondary alcohol - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Polyol - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Primary alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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

Objetivos asociados (humanos)

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 (1 Activities)

Discover Target: SLC5A1

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 450.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 450.237 Da
• Monoisotopic Mass: 450.237 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 573.000
• 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